6330-82-1 (C24H20N4O7S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)NC(=O)C2=CC=C(C=C2)N)N=NC3=CC4=C(C=C(C=C4C=C3)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C24H20N4O7S2/c1-14-10-18(26-24(29)15-2-5-17(25)6-3-15)8-9-22(14)28-27-19-7-4-16-11-20(36(30,31)32)13-23(21(16)12-19)37(33,34)35/h2-13H,25H2,1H3,(H,26,29)(H,30,31,32)(H,33,34,35)

InChIKey

QFODNPVMQLYJIE-UHFFFAOYSA-N

Compound name

7-[[4-[(4-aminobenzoyl)amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic 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]+	541.084606	220.2
[M+Na]+	563.066548	225.1
[M-H]-	539.070054	228.6
[M+NH4]+	558.111153	224.1
[M+K]+	579.040488	220.0
[M+H-H2O]+	523.074590	210.3
[M+HCOO]-	585.075531	232.3
[M+CH3COO]-	599.091181	252.6
[M+Na-2H]-	561.051996	228.2
[M]+	540.07678142	223.8
[M]-	540.07787858	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.084606

220.2

[M+Na]+

563.066548

225.1

[M-H]-

539.070054

228.6

[M+NH4]+

558.111153

224.1

[M+K]+

579.040488

220.0

[M+H-H2O]+

523.074590

210.3

[M+HCOO]-

585.075531

232.3

[M+CH3COO]-

599.091181

252.6

[M+Na-2H]-

561.051996

228.2

[M]+

540.07678142

223.8

[M]-

540.07787858

223.8

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

6330-82-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe