PubChemLite - Chembl232178 (C20H19Cl2N5O3S)

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(=O)O)Cl)Cl

InChI

InChI=1S/C20H19Cl2N5O3S/c1-20(2,3)12-5-7-16(14(22)9-12)27-19(24-25-26-27)31-10-17(28)23-15-6-4-11(18(29)30)8-13(15)21/h4-9H,10H2,1-3H3,(H,23,28)(H,29,30)

InChIKey

XHGMYKUMNYJNAH-UHFFFAOYSA-N

Compound name

4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorobenzoic 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]+	480.06584	207.3
[M+Na]+	502.04778	216.2
[M-H]-	478.05128	211.6
[M+NH4]+	497.09238	212.8
[M+K]+	518.02172	208.9
[M+H-H2O]+	462.05582	198.6
[M+HCOO]-	524.05676	208.9
[M+CH3COO]-	538.07241	231.2
[M+Na-2H]-	500.03323	204.7
[M]+	479.05801	214.3
[M]-	479.05911	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.06584

207.3

[M+Na]+

502.04778

216.2

[M-H]-

478.05128

211.6

[M+NH4]+

497.09238

212.8

[M+K]+

518.02172

208.9

[M+H-H2O]+

462.05582

198.6

[M+HCOO]-

524.05676

208.9

[M+CH3COO]-

538.07241

231.2

[M+Na-2H]-

500.03323

204.7

[M]+

479.05801

214.3

[M]-

479.05911

214.3

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

Chembl232178

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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