PubChemLite - 2-propenoic acid, 3-[3-chloro-4-[[[[1-(2-chloro-4-methylphenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-, methyl ester, (2e)- (C20H17Cl2N5O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)/C=C/C(=O)OC)Cl)Cl

InChI

InChI=1S/C20H17Cl2N5O3S/c1-12-3-7-17(15(22)9-12)27-20(24-25-26-27)31-11-18(28)23-16-6-4-13(10-14(16)21)5-8-19(29)30-2/h3-10H,11H2,1-2H3,(H,23,28)/b8-5+

InChIKey

SYPMCJPVWUYPAX-VMPITWQZSA-N

Compound name

methyl (E)-3-[3-chloro-4-[[2-[1-(2-chloro-4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]prop-2-enoate

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]+	478.05018	206.3
[M+Na]+	500.03212	215.9
[M-H]-	476.03562	211.5
[M+NH4]+	495.07672	212.6
[M+K]+	516.00606	208.0
[M+H-H2O]+	460.04016	196.7
[M+HCOO]-	522.04110	211.1
[M+CH3COO]-	536.05675	231.6
[M+Na-2H]-	498.01757	202.8
[M]+	477.04235	214.8
[M]-	477.04345	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.05018

206.3

[M+Na]+

500.03212

215.9

[M-H]-

476.03562

211.5

[M+NH4]+

495.07672

212.6

[M+K]+

516.00606

208.0

[M+H-H2O]+

460.04016

196.7

[M+HCOO]-

522.04110

211.1

[M+CH3COO]-

536.05675

231.6

[M+Na-2H]-

498.01757

202.8

[M]+

477.04235

214.8

[M]-

477.04345

214.8

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

2-propenoic acid, 3-[3-chloro-4-[[[[1-(2-chloro-4-methylphenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-, methyl ester, (2e)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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