70729-67-8 (C21H14N2O6S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=C(C(=C2N=NC3=CC4=C(C=C3)C=C(C=C4)S(=O)(=O)O)O)C(=O)O

InChI

InChI=1S/C21H14N2O6S/c24-20-18(21(25)26)11-14-3-1-2-4-17(14)19(20)23-22-15-7-5-13-10-16(30(27,28)29)8-6-12(13)9-15/h1-11,24H,(H,25,26)(H,27,28,29)

InChIKey

IRRCVFBLZNBMEQ-UHFFFAOYSA-N

Compound name

3-hydroxy-4-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-carboxylic 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]+	423.064526	192.4
[M+Na]+	445.046468	201.1
[M-H]-	421.049974	200.1
[M+NH4]+	440.091073	203.1
[M+K]+	461.020408	196.6
[M+H-H2O]+	405.054510	183.8
[M+HCOO]-	467.055451	209.4
[M+CH3COO]-	481.071101	227.0
[M+Na-2H]-	443.031916	200.6
[M]+	422.05670142	198.3
[M]-	422.05779858	198.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.064526

192.4

[M+Na]+

445.046468

201.1

[M-H]-

421.049974

200.1

[M+NH4]+

440.091073

203.1

[M+K]+

461.020408

196.6

[M+H-H2O]+

405.054510

183.8

[M+HCOO]-

467.055451

209.4

[M+CH3COO]-

481.071101

227.0

[M+Na-2H]-

443.031916

200.6

[M]+

422.05670142

198.3

[M]-

422.05779858

198.3

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

70729-67-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe