PubChemLite - 8-(phenylamino)-5-[[4-[(5-sulpho-1-naphthyl)azo]-1-naphthyl]azo]naphthalene-1-sulphonic acid (C36H25N5O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)NC2=C3C(=C(C=C2)N=NC4=CC=C(C5=CC=CC=C54)N=NC6=CC=CC7=C6C=CC=C7S(=O)(=O)O)C=CC=C3S(=O)(=O)O

InChI

InChI=1S/C36H25N5O6S2/c42-48(43,44)34-17-7-13-26-27(34)14-6-16-29(26)38-39-30-19-20-31(25-12-5-4-11-24(25)30)40-41-32-21-22-33(37-23-9-2-1-3-10-23)36-28(32)15-8-18-35(36)49(45,46)47/h1-22,37H,(H,42,43,44)(H,45,46,47)

InChIKey

JWRKFFQQNVQJLW-UHFFFAOYSA-N

Compound name

8-anilino-5-[[4-[(5-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic 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]+	688.13191	247.3
[M+Na]+	710.11385	252.4
[M-H]-	686.11735	261.0
[M+NH4]+	705.15845	247.6
[M+K]+	726.08779	247.8
[M+H-H2O]+	670.12189	234.1
[M+HCOO]-	732.12283	261.8
[M+CH3COO]-	746.13848	251.8
[M+Na-2H]-	708.09930	263.6
[M]+	687.12408	253.5
[M]-	687.12518	253.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

688.13191

247.3

[M+Na]+

710.11385

252.4

[M-H]-

686.11735

261.0

[M+NH4]+

705.15845

247.6

[M+K]+

726.08779

247.8

[M+H-H2O]+

670.12189

234.1

[M+HCOO]-

732.12283

261.8

[M+CH3COO]-

746.13848

251.8

[M+Na-2H]-

708.09930

263.6

[M]+

687.12408

253.5

[M]-

687.12518

253.5

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

8-(phenylamino)-5-[[4-[(5-sulpho-1-naphthyl)azo]-1-naphthyl]azo]naphthalene-1-sulphonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe