PubChemLite - 68399-96-2 (C24H19N3O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

ZJGNHBMFAIHCPM-UHFFFAOYSA-N

Compound name

4-[[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]+	478.10674	208.3
[M+Na]+	500.08868	214.3
[M-H]-	476.09218	218.7
[M+NH4]+	495.13328	215.6
[M+K]+	516.06262	210.2
[M+H-H2O]+	460.09672	197.7
[M+HCOO]-	522.09766	226.9
[M+CH3COO]-	536.11331	241.0
[M+Na-2H]-	498.07413	214.5
[M]+	477.09891	213.1
[M]-	477.10001	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.10674

208.3

[M+Na]+

500.08868

214.3

[M-H]-

476.09218

218.7

[M+NH4]+

495.13328

215.6

[M+K]+

516.06262

210.2

[M+H-H2O]+

460.09672

197.7

[M+HCOO]-

522.09766

226.9

[M+CH3COO]-

536.11331

241.0

[M+Na-2H]-

498.07413

214.5

[M]+

477.09891

213.1

[M]-

477.10001

213.1

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

68399-96-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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