PubChemLite - 2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-(2-chloro-4-piperazin-1-yl-phenyl)acetamide (C23H27Cl2N7OS)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)N4CCNCC4)Cl)Cl

InChI

InChI=1S/C23H27Cl2N7OS/c1-23(2,3)15-4-7-20(18(25)12-15)32-22(28-29-30-32)34-14-21(33)27-19-6-5-16(13-17(19)24)31-10-8-26-9-11-31/h4-7,12-13,26H,8-11,14H2,1-3H3,(H,27,33)

InChIKey

CLCMKGKNMVIPBJ-UHFFFAOYSA-N

Compound name

2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-4-piperazin-1-ylphenyl)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]+	520.14478	218.9
[M+Na]+	542.12672	225.4
[M-H]-	518.13022	222.0
[M+NH4]+	537.17132	219.7
[M+K]+	558.10066	216.2
[M+H-H2O]+	502.13476	207.1
[M+HCOO]-	564.13570	214.4
[M+CH3COO]-	578.15135	223.0
[M+Na-2H]-	540.11217	214.9
[M]+	519.13695	219.7
[M]-	519.13805	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.14478

218.9

[M+Na]+

542.12672

225.4

[M-H]-

518.13022

222.0

[M+NH4]+

537.17132

219.7

[M+K]+

558.10066

216.2

[M+H-H2O]+

502.13476

207.1

[M+HCOO]-

564.13570

214.4

[M+CH3COO]-

578.15135

223.0

[M+Na-2H]-

540.11217

214.9

[M]+

519.13695

219.7

[M]-

519.13805

219.7

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-piperazin-1-yl-phenyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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