PubChemLite - 25047-71-6 (C26H23N3O7S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)OC)NC(=O)C2=CC3=CC=CC=C3C(=C2O)N=NC4=C(C=CC(=C4)S(=O)(=O)O)OC

InChI

InChI=1S/C26H23N3O7S/c1-15-12-17(35-2)8-10-21(15)27-26(31)20-13-16-6-4-5-7-19(16)24(25(20)30)29-28-22-14-18(37(32,33)34)9-11-23(22)36-3/h4-14,30H,1-3H3,(H,27,31)(H,32,33,34)

InChIKey

NTNJLVOJNBOMMD-UHFFFAOYSA-N

Compound name

3-[[2-hydroxy-3-[(4-methoxy-2-methylphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methoxybenzenesulfonic 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]+	522.13298	220.8
[M+Na]+	544.11492	226.8
[M-H]-	520.11842	231.3
[M+NH4]+	539.15952	226.5
[M+K]+	560.08886	223.7
[M+H-H2O]+	504.12296	209.7
[M+HCOO]-	566.12390	238.6
[M+CH3COO]-	580.13955	251.9
[M+Na-2H]-	542.10037	225.0
[M]+	521.12515	228.3
[M]-	521.12625	228.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.13298

220.8

[M+Na]+

544.11492

226.8

[M-H]-

520.11842

231.3

[M+NH4]+

539.15952

226.5

[M+K]+

560.08886

223.7

[M+H-H2O]+

504.12296

209.7

[M+HCOO]-

566.12390

238.6

[M+CH3COO]-

580.13955

251.9

[M+Na-2H]-

542.10037

225.0

[M]+

521.12515

228.3

[M]-

521.12625

228.3

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

25047-71-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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