PubChemLite - Chembl232575 (C23H23Cl2N5O2S)

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#CCCO)Cl)Cl

InChI

InChI=1S/C23H23Cl2N5O2S/c1-23(2,3)16-8-10-20(18(25)13-16)30-22(27-28-29-30)33-14-21(32)26-19-9-7-15(12-17(19)24)6-4-5-11-31/h7-10,12-13,31H,5,11,14H2,1-3H3,(H,26,32)

InChIKey

IGFYSEGGTKFZIF-UHFFFAOYSA-N

Compound name

2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(4-hydroxybut-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]+	504.10222	220.0
[M+Na]+	526.08416	229.8
[M-H]-	502.08766	220.3
[M+NH4]+	521.12876	223.5
[M+K]+	542.05810	220.6
[M+H-H2O]+	486.09220	204.0
[M+HCOO]-	548.09314	216.6
[M+CH3COO]-	562.10879	236.9
[M+Na-2H]-	524.06961	214.8
[M]+	503.09439	219.9
[M]-	503.09549	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.10222

220.0

[M+Na]+

526.08416

229.8

[M-H]-

502.08766

220.3

[M+NH4]+

521.12876

223.5

[M+K]+

542.05810

220.6

[M+H-H2O]+

486.09220

204.0

[M+HCOO]-

548.09314

216.6

[M+CH3COO]-

562.10879

236.9

[M+Na-2H]-

524.06961

214.8

[M]+

503.09439

219.9

[M]-

503.09549

219.9

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

Chembl232575

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe