84030-35-3 (C21H14N2O9S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=C(C(=C2N=NC3=CC4=C(C=CC=C4S(=O)(=O)O)C(=C3)S(=O)(=O)O)O)C(=O)O

InChI

InChI=1S/C21H14N2O9S2/c24-20-16(21(25)26)8-11-4-1-2-5-13(11)19(20)23-22-12-9-15-14(18(10-12)34(30,31)32)6-3-7-17(15)33(27,28)29/h1-10,24H,(H,25,26)(H,27,28,29)(H,30,31,32)

InChIKey

KUNMPIQTHNYNBK-UHFFFAOYSA-N

Compound name

4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-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]+	503.021346	206.8
[M+Na]+	525.003288	213.6
[M-H]-	501.006794	211.7
[M+NH4]+	520.047893	212.8
[M+K]+	540.977228	209.6
[M+H-H2O]+	485.011330	198.8
[M+HCOO]-	547.012271	215.8
[M+CH3COO]-	561.027921	236.8
[M+Na-2H]-	522.988736	217.2
[M]+	502.01352142	214.1
[M]-	502.01461858	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.021346

206.8

[M+Na]+

525.003288

213.6

[M-H]-

501.006794

211.7

[M+NH4]+

520.047893

212.8

[M+K]+

540.977228

209.6

[M+H-H2O]+

485.011330

198.8

[M+HCOO]-

547.012271

215.8

[M+CH3COO]-

561.027921

236.8

[M+Na-2H]-

522.988736

217.2

[M]+

502.01352142

214.1

[M]-

502.01461858

214.1

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

84030-35-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe