PubChemLite - Dtxsid4061672 (C37H29N3O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N=C2C=CC(=C(C3=CC=C(C=C3)NC4=CC=CC=C4S(=O)(=O)O)C5=CC=C(C=C5)NC6=CC=CC=C6S(=O)(=O)O)C=C2

InChI

InChI=1S/C37H29N3O6S2/c41-47(42,43)35-12-6-4-10-33(35)39-31-22-16-27(17-23-31)37(26-14-20-30(21-15-26)38-29-8-2-1-3-9-29)28-18-24-32(25-19-28)40-34-11-5-7-13-36(34)48(44,45)46/h1-25,39-40H,(H,41,42,43)(H,44,45,46)

InChIKey

IZHYQFNFRVPCBD-UHFFFAOYSA-N

Compound name

2-[4-[(4-phenyliminocyclohexa-2,5-dien-1-ylidene)-[4-(2-sulfoanilino)phenyl]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]+	676.15708	249.8
[M+Na]+	698.13902	251.1
[M-H]-	674.14252	263.1
[M+NH4]+	693.18362	245.7
[M+K]+	714.11296	243.6
[M+H-H2O]+	658.14706	237.0
[M+HCOO]-	720.14800	258.8
[M+CH3COO]-	734.16365	252.2
[M+Na-2H]-	696.12447	256.1
[M]+	675.14925	247.4
[M]-	675.15035	247.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

676.15708

249.8

[M+Na]+

698.13902

251.1

[M-H]-

674.14252

263.1

[M+NH4]+

693.18362

245.7

[M+K]+

714.11296

243.6

[M+H-H2O]+

658.14706

237.0

[M+HCOO]-

720.14800

258.8

[M+CH3COO]-

734.16365

252.2

[M+Na-2H]-

696.12447

256.1

[M]+

675.14925

247.4

[M]-

675.15035

247.4

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

Dtxsid4061672

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe