PubChemLite - 6417-46-5 (C40H35N3O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)NC2=CC=C(C=C2)C(=C3C=CC(=NC4=CC=CC(=C4)C)C=C3)C5=CC=C(C=C5)NC6=CC(=C(C=C6)S(=O)(=O)O)C

InChI

InChI=1S/C40H35N3O3S/c1-27-6-4-8-36(24-27)41-33-16-10-30(11-17-33)40(31-12-18-34(19-13-31)42-37-9-5-7-28(2)25-37)32-14-20-35(21-15-32)43-38-22-23-39(29(3)26-38)47(44,45)46/h4-26,41,43H,1-3H3,(H,44,45,46)

InChIKey

IIXWWFPZFCVALL-UHFFFAOYSA-N

Compound name

2-methyl-4-[4-[[4-(3-methylanilino)phenyl]-[4-(3-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonic 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]+	638.24718	255.0
[M+Na]+	660.22912	257.7
[M-H]-	636.23262	270.9
[M+NH4]+	655.27372	253.6
[M+K]+	676.20306	249.2
[M+H-H2O]+	620.23716	240.3
[M+HCOO]-	682.23810	269.5
[M+CH3COO]-	696.25375	258.7
[M+Na-2H]-	658.21457	254.7
[M]+	637.23935	253.0
[M]-	637.24045	253.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

638.24718

255.0

[M+Na]+

660.22912

257.7

[M-H]-

636.23262

270.9

[M+NH4]+

655.27372

253.6

[M+K]+

676.20306

249.2

[M+H-H2O]+

620.23716

240.3

[M+HCOO]-

682.23810

269.5

[M+CH3COO]-

696.25375

258.7

[M+Na-2H]-

658.21457

254.7

[M]+

637.23935

253.0

[M]-

637.24045

253.0

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

6417-46-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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