61013-97-6 (C23H17N3O8S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=C(C(=C2N=NC3=CC=CC=C3S(=O)(=O)O)O)C(=O)NC4=CC=C(C=C4)S(=O)(=O)O

InChI

InChI=1S/C23H17N3O8S2/c27-22-18(23(28)24-15-9-11-16(12-10-15)35(29,30)31)13-14-5-1-2-6-17(14)21(22)26-25-19-7-3-4-8-20(19)36(32,33)34/h1-13,27H,(H,24,28)(H,29,30,31)(H,32,33,34)

InChIKey

RTIKVGVUTFXRLV-UHFFFAOYSA-N

Compound name

2-[[2-hydroxy-3-[(4-sulfophenyl)carbamoyl]naphthalen-1-yl]diazenyl]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]+	528.052976	214.9
[M+Na]+	550.034918	219.6
[M-H]-	526.038424	222.6
[M+NH4]+	545.079523	218.9
[M+K]+	566.008858	214.9
[M+H-H2O]+	510.042960	205.4
[M+HCOO]-	572.043901	226.0
[M+CH3COO]-	586.059551	243.9
[M+Na-2H]-	548.020366	224.1
[M]+	527.04515142	219.1
[M]-	527.04624858	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.052976

214.9

[M+Na]+

550.034918

219.6

[M-H]-

526.038424

222.6

[M+NH4]+

545.079523

218.9

[M+K]+

566.008858

214.9

[M+H-H2O]+

510.042960

205.4

[M+HCOO]-

572.043901

226.0

[M+CH3COO]-

586.059551

243.9

[M+Na-2H]-

548.020366

224.1

[M]+

527.04515142

219.1

[M]-

527.04624858

219.1

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

61013-97-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe