PubChemLite - 124474-53-9 (C18H20F3N4OS2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C[N+](=C1CSSCCN)C2=NC3=C(N2)C=C(C=C3)C(F)(F)F)OC

InChI

InChI=1S/C18H20F3N4OS2/c1-11-15(10-28-27-8-6-22)25(7-5-16(11)26-2)17-23-13-4-3-12(18(19,20)21)9-14(13)24-17/h3-5,7,9H,6,8,10,22H2,1-2H3,(H,23,24)/q+1

InChIKey

ULWOYNBQXKQGHM-UHFFFAOYSA-N

Compound name

2-[[4-methoxy-3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-1-ium-2-yl]methyldisulfanyl]ethanamine

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]+	430.11034	189.0
[M+Na]+	452.09228	199.7
[M-H]-	428.09578	188.0
[M+NH4]+	447.13688	198.1
[M+K]+	468.06622	184.8
[M+H-H2O]+	412.10032	181.7
[M+HCOO]-	474.10126	194.2
[M+CH3COO]-	488.11691	217.4
[M+Na-2H]-	450.07773	190.7
[M]+	429.10251	190.0
[M]-	429.10361	190.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.11034

189.0

[M+Na]+

452.09228

199.7

[M-H]-

428.09578

188.0

[M+NH4]+

447.13688

198.1

[M+K]+

468.06622

184.8

[M+H-H2O]+

412.10032

181.7

[M+HCOO]-

474.10126

194.2

[M+CH3COO]-

488.11691

217.4

[M+Na-2H]-

450.07773

190.7

[M]+

429.10251

190.0

[M]-

429.10361

190.0

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

124474-53-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe