PubChemLite - Chembl232379 (C22H19Cl2N5O3S)

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#CC(=O)O)Cl)Cl

InChI

InChI=1S/C22H19Cl2N5O3S/c1-22(2,3)14-6-8-18(16(24)11-14)29-21(26-27-28-29)33-12-19(30)25-17-7-4-13(10-15(17)23)5-9-20(31)32/h4,6-8,10-11H,12H2,1-3H3,(H,25,30)(H,31,32)

InChIKey

OKDKQGCRSIBHSQ-UHFFFAOYSA-N

Compound name

3-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]prop-2-ynoic acid

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]+	504.06584	218.5
[M+Na]+	526.04778	228.3
[M-H]-	502.05128	219.3
[M+NH4]+	521.09238	221.7
[M+K]+	542.02172	220.0
[M+H-H2O]+	486.05582	203.0
[M+HCOO]-	548.05676	214.9
[M+CH3COO]-	562.07241	236.5
[M+Na-2H]-	524.03323	213.2
[M]+	503.05801	218.3
[M]-	503.05911	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.06584

218.5

[M+Na]+

526.04778

228.3

[M-H]-

502.05128

219.3

[M+NH4]+

521.09238

221.7

[M+K]+

542.02172

220.0

[M+H-H2O]+

486.05582

203.0

[M+HCOO]-

548.05676

214.9

[M+CH3COO]-

562.07241

236.5

[M+Na-2H]-

524.03323

213.2

[M]+

503.05801

218.3

[M]-

503.05911

218.3

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

Chembl232379

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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