PubChemLite - Benzyl violet 4b parent (C39H42N3O6S2)

Structural Information

Molecular Formula

SMILES

CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](C)C)C=C3)C4=CC=C(C=C4)N(CC)CC5=CC(=CC=C5)S(=O)(=O)O

InChI

InChI=1S/C39H41N3O6S2/c1-5-41(27-29-9-7-11-37(25-29)49(43,44)45)35-21-15-32(16-22-35)39(31-13-19-34(20-14-31)40(3)4)33-17-23-36(24-18-33)42(6-2)28-30-10-8-12-38(26-30)50(46,47)48/h7-26H,5-6,27-28H2,1-4H3,(H-,43,44,45,46,47,48)/p+1

InChIKey

IHZXTIBMKNSJCJ-UHFFFAOYSA-O

Compound name

[4-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

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]+	713.25878	264.9
[M+Na]+	735.24072	262.2
[M-H]-	711.24422	277.3
[M+NH4]+	730.28532	260.2
[M+K]+	751.21466	252.3
[M+H-H2O]+	695.24876	254.0
[M+HCOO]-	757.24970	271.1
[M+CH3COO]-	771.26535	275.6
[M+Na-2H]-	733.22617	268.5
[M]+	712.25095	265.5
[M]-	712.25205	265.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

713.25878

264.9

[M+Na]+

735.24072

262.2

[M-H]-

711.24422

277.3

[M+NH4]+

730.28532

260.2

[M+K]+

751.21466

252.3

[M+H-H2O]+

695.24876

254.0

[M+HCOO]-

757.24970

271.1

[M+CH3COO]-

771.26535

275.6

[M+Na-2H]-

733.22617

268.5

[M]+

712.25095

265.5

[M]-

712.25205

265.5

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

Benzyl violet 4b parent

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe