PubChemLite - 124486-06-2 (C19H20F3N4O3S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C[N+](=C1CSSCC(C(=O)O)N)C2=NC3=C(N2)C=C(C=C3)C(F)(F)F)OC

InChI

InChI=1S/C19H19F3N4O3S2/c1-10-15(9-31-30-8-12(23)17(27)28)26(6-5-16(10)29-2)18-24-13-4-3-11(19(20,21)22)7-14(13)25-18/h3-7,12H,8-9,23H2,1-2H3,(H-,24,25,27,28)/p+1

InChIKey

MXGJYHYGXXYCPL-UHFFFAOYSA-O

Compound name

2-amino-3-[[4-methoxy-3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-1-ium-2-yl]methyldisulfanyl]propanoic 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]+	474.10018	197.4
[M+Na]+	496.08212	205.5
[M-H]-	472.08562	195.0
[M+NH4]+	491.12672	203.3
[M+K]+	512.05606	191.8
[M+H-H2O]+	456.09016	190.5
[M+HCOO]-	518.09110	199.2
[M+CH3COO]-	532.10675	222.8
[M+Na-2H]-	494.06757	198.0
[M]+	473.09235	197.8
[M]-	473.09345	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.10018

197.4

[M+Na]+

496.08212

205.5

[M-H]-

472.08562

195.0

[M+NH4]+

491.12672

203.3

[M+K]+

512.05606

191.8

[M+H-H2O]+

456.09016

190.5

[M+HCOO]-

518.09110

199.2

[M+CH3COO]-

532.10675

222.8

[M+Na-2H]-

494.06757

198.0

[M]+

473.09235

197.8

[M]-

473.09345

197.8

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

124486-06-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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