PubChemLite - Einecs 276-070-3 (C19H17N3O6S)

Structural Information

Molecular Formula

SMILES

COC(=O)NC1=CC=CC2=C1C(=C(C=C2)O)N=NC3=C(C=CC(=C3)S(=O)(=O)C)O

InChI

InChI=1S/C19H17N3O6S/c1-28-19(25)20-13-5-3-4-11-6-8-16(24)18(17(11)13)22-21-14-10-12(29(2,26)27)7-9-15(14)23/h3-10,23-24H,1-2H3,(H,20,25)

InChIKey

ZPAXDLOKQDURNR-UHFFFAOYSA-N

Compound name

methyl N-[7-hydroxy-8-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]naphthalen-1-yl]carbamate

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]+	416.09108	192.1
[M+Na]+	438.07302	199.2
[M-H]-	414.07652	200.0
[M+NH4]+	433.11762	202.8
[M+K]+	454.04696	196.0
[M+H-H2O]+	398.08106	183.2
[M+HCOO]-	460.08200	211.2
[M+CH3COO]-	474.09765	229.5
[M+Na-2H]-	436.05847	197.8
[M]+	415.08325	197.9
[M]-	415.08435	197.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.09108

192.1

[M+Na]+

438.07302

199.2

[M-H]-

414.07652

200.0

[M+NH4]+

433.11762

202.8

[M+K]+

454.04696

196.0

[M+H-H2O]+

398.08106

183.2

[M+HCOO]-

460.08200

211.2

[M+CH3COO]-

474.09765

229.5

[M+Na-2H]-

436.05847

197.8

[M]+

415.08325

197.9

[M]-

415.08435

197.9

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

Einecs 276-070-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe