PubChemLite - 2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]acetamide (C22H21Cl2N5O2S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C#CCO)Cl)Cl

InChI

InChI=1S/C22H21Cl2N5O2S/c1-22(2,3)15-7-9-19(17(24)12-15)29-21(26-27-28-29)32-13-20(31)25-18-8-6-14(5-4-10-30)11-16(18)23/h6-9,11-12,30H,10,13H2,1-3H3,(H,25,31)

InChIKey

YWMWSPGPXDUZKW-UHFFFAOYSA-N

Compound name

2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(3-hydroxyprop-1-ynyl)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]+	490.08658	216.7
[M+Na]+	512.06852	226.9
[M-H]-	488.07202	217.2
[M+NH4]+	507.11312	220.7
[M+K]+	528.04246	217.8
[M+H-H2O]+	472.07656	200.9
[M+HCOO]-	534.07750	213.6
[M+CH3COO]-	548.09315	234.4
[M+Na-2H]-	510.05397	211.8
[M]+	489.07875	216.3
[M]-	489.07985	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.08658

216.7

[M+Na]+

512.06852

226.9

[M-H]-

488.07202

217.2

[M+NH4]+

507.11312

220.7

[M+K]+

528.04246

217.8

[M+H-H2O]+

472.07656

200.9

[M+HCOO]-

534.07750

213.6

[M+CH3COO]-

548.09315

234.4

[M+Na-2H]-

510.05397

211.8

[M]+

489.07875

216.3

[M]-

489.07985

216.3

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-(3-hydroxyprop-1-ynyl)phenyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe