124473-39-8 (C28H29ClN3O2S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C[N+](=C1CSSC2=CC(=CC=C2)Cl)C3=NC4=C(N3)C=C5C(=C4)C(C(=O)C5(C)C)(C)C)OC

InChI

InChI=1S/C28H29ClN3O2S2/c1-16-23(15-35-36-18-9-7-8-17(29)12-18)32(11-10-24(16)34-6)26-30-21-13-19-20(14-22(21)31-26)28(4,5)25(33)27(19,2)3/h7-14H,15H2,1-6H3,(H,30,31)/q+1

InChIKey

IWTCGCQKQBPCSF-UHFFFAOYSA-N

Compound name

2-[2-[[(3-chlorophenyl)disulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one

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]+	539.146276	223.4
[M+Na]+	561.128218	236.7
[M-H]-	537.131724	231.4
[M+NH4]+	556.172823	236.3
[M+K]+	577.102158	222.5
[M+H-H2O]+	521.136260	219.5
[M+HCOO]-	583.137201	226.2
[M+CH3COO]-	597.152851	231.7
[M+Na-2H]-	559.113666	223.0
[M]+	538.13845142	234.2
[M]-	538.13954858	234.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.146276

223.4

[M+Na]+

561.128218

236.7

[M-H]-

537.131724

231.4

[M+NH4]+

556.172823

236.3

[M+K]+

577.102158

222.5

[M+H-H2O]+

521.136260

219.5

[M+HCOO]-

583.137201

226.2

[M+CH3COO]-

597.152851

231.7

[M+Na-2H]-

559.113666

223.0

[M]+

538.13845142

234.2

[M]-

538.13954858

234.2

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

124473-39-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe