PubChemLite - Dtxsid90868156 (C31H24N4O8S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1NC(=O)C2=CC3=CC=CC=C3C(=C2O)N=NC4=C(C=CC(=C4)S(=O)(=O)OC5=CC=C(C=C5)[N+](=O)[O-])OC

InChI

InChI=1S/C31H24N4O8S/c1-19-7-3-6-10-26(19)32-31(37)25-17-20-8-4-5-9-24(20)29(30(25)36)34-33-27-18-23(15-16-28(27)42-2)44(40,41)43-22-13-11-21(12-14-22)35(38)39/h3-18,36H,1-2H3,(H,32,37)

InChIKey

SECAKRZQBSFFML-UHFFFAOYSA-N

Compound name

(4-nitrophenyl) 3-[[2-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methoxybenzenesulfonate

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]+	613.13878	239.9
[M+Na]+	635.12072	241.1
[M-H]-	611.12422	253.0
[M+NH4]+	630.16532	239.8
[M+K]+	651.09466	234.3
[M+H-H2O]+	595.12876	230.0
[M+HCOO]-	657.12970	258.1
[M+CH3COO]-	671.14535	262.2
[M+Na-2H]-	633.10617	247.8
[M]+	612.13095	243.6
[M]-	612.13205	243.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.13878

239.9

[M+Na]+

635.12072

241.1

[M-H]-

611.12422

253.0

[M+NH4]+

630.16532

239.8

[M+K]+

651.09466

234.3

[M+H-H2O]+

595.12876

230.0

[M+HCOO]-

657.12970

258.1

[M+CH3COO]-

671.14535

262.2

[M+Na-2H]-

633.10617

247.8

[M]+

612.13095

243.6

[M]-

612.13205

243.6

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

Dtxsid90868156

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe