68227-55-4 (C24H19N3O6S)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1NC(=O)C2=CC3=CC=CC=C3C(=C2O)N=NC4=CC(=CC=C4)S(=O)(=O)O

InChI

InChI=1S/C24H19N3O6S/c1-33-21-12-5-4-11-20(21)25-24(29)19-13-15-7-2-3-10-18(15)22(23(19)28)27-26-16-8-6-9-17(14-16)34(30,31)32/h2-14,28H,1H3,(H,25,29)(H,30,31,32)

InChIKey

DNNVPFXMINEHNI-UHFFFAOYSA-N

Compound name

3-[[2-hydroxy-3-[(2-methoxyphenyl)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]+	478.106736	208.3
[M+Na]+	500.088678	214.3
[M-H]-	476.092184	218.7
[M+NH4]+	495.133283	215.6
[M+K]+	516.062618	210.2
[M+H-H2O]+	460.096720	197.7
[M+HCOO]-	522.097661	226.9
[M+CH3COO]-	536.113311	241.0
[M+Na-2H]-	498.074126	214.5
[M]+	477.09891142	213.1
[M]-	477.10000858	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.106736

208.3

[M+Na]+

500.088678

214.3

[M-H]-

476.092184

218.7

[M+NH4]+

495.133283

215.6

[M+K]+

516.062618

210.2

[M+H-H2O]+

460.096720

197.7

[M+HCOO]-

522.097661

226.9

[M+CH3COO]-

536.113311

241.0

[M+Na-2H]-

498.074126

214.5

[M]+

477.09891142

213.1

[M]-

477.10000858

213.1

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

68227-55-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe