PubChemLite - 124473-20-7 (C25H32N3O2S2)

Structural Information

Molecular Formula

SMILES

CCCSSCC1=[N+](C=CC(=C1C)OC)C2=NC3=C(N2)C=C4C(=C3)C(C(=O)C4(C)C)(C)C

InChI

InChI=1S/C25H32N3O2S2/c1-8-11-31-32-14-20-15(2)21(30-7)9-10-28(20)23-26-18-12-16-17(13-19(18)27-23)25(5,6)22(29)24(16,3)4/h9-10,12-13H,8,11,14H2,1-7H3,(H,26,27)/q+1

InChIKey

GGHMLWVUTXSICA-UHFFFAOYSA-N

Compound name

2-[4-methoxy-3-methyl-2-[(propyldisulfanyl)methyl]pyridin-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]+	471.20088	206.5
[M+Na]+	493.18282	218.8
[M-H]-	469.18632	211.2
[M+NH4]+	488.22742	221.7
[M+K]+	509.15676	205.8
[M+H-H2O]+	453.19086	203.7
[M+HCOO]-	515.19180	213.3
[M+CH3COO]-	529.20745	227.5
[M+Na-2H]-	491.16827	206.9
[M]+	470.19305	216.5
[M]-	470.19415	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.20088

206.5

[M+Na]+

493.18282

218.8

[M-H]-

469.18632

211.2

[M+NH4]+

488.22742

221.7

[M+K]+

509.15676

205.8

[M+H-H2O]+

453.19086

203.7

[M+HCOO]-

515.19180

213.3

[M+CH3COO]-

529.20745

227.5

[M+Na-2H]-

491.16827

206.9

[M]+

470.19305

216.5

[M]-

470.19415

216.5

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

124473-20-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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