PubChemLite - 2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]acetamide (C31H34Cl2N6O2S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C4=CC=C(C=C4)OCCN5CCCC5)Cl)Cl

InChI

InChI=1S/C31H34Cl2N6O2S/c1-31(2,3)23-9-13-28(26(33)19-23)39-30(35-36-37-39)42-20-29(40)34-27-12-8-22(18-25(27)32)21-6-10-24(11-7-21)41-17-16-38-14-4-5-15-38/h6-13,18-19H,4-5,14-17,20H2,1-3H3,(H,34,40)

InChIKey

OTMLFWLMGLGXCS-UHFFFAOYSA-N

Compound name

2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]acetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	625.19138	246.6
[M+Na]+	647.17332	252.6
[M-H]-	623.17682	255.9
[M+NH4]+	642.21792	246.9
[M+K]+	663.14726	244.2
[M+H-H2O]+	607.18136	234.0
[M+HCOO]-	669.18230	246.0
[M+CH3COO]-	683.19795	250.5
[M+Na-2H]-	645.15877	239.1
[M]+	624.18355	253.1
[M]-	624.18465	253.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.19138

246.6

[M+Na]+

647.17332

252.6

[M-H]-

623.17682

255.9

[M+NH4]+

642.21792

246.9

[M+K]+

663.14726

244.2

[M+H-H2O]+

607.18136

234.0

[M+HCOO]-

669.18230

246.0

[M+CH3COO]-

683.19795

250.5

[M+Na-2H]-

645.15877

239.1

[M]+

624.18355

253.1

[M]-

624.18465

253.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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