260058-67-1 (C27H19N3O5S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)NC(=O)C2=CC3=CC=CC=C3C(=C2O)N=NC4=C(C5=CC=CC=C5C=C4)S(=O)(=O)O

InChI

InChI=1S/C27H19N3O5S/c31-25-22(27(32)28-19-10-2-1-3-11-19)16-18-9-5-6-12-20(18)24(25)30-29-23-15-14-17-8-4-7-13-21(17)26(23)36(33,34)35/h1-16,31H,(H,28,32)(H,33,34,35)

InChIKey

WYMNPLZVOXFRRZ-UHFFFAOYSA-N

Compound name

2-[[2-hydroxy-3-(phenylcarbamoyl)naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic 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]+	498.111826	212.9
[M+Na]+	520.093768	220.0
[M-H]-	496.097274	224.0
[M+NH4]+	515.138373	220.2
[M+K]+	536.067708	214.6
[M+H-H2O]+	480.101810	202.0
[M+HCOO]-	542.102751	231.2
[M+CH3COO]-	556.118401	221.1
[M+Na-2H]-	518.079216	221.8
[M]+	497.10400142	217.4
[M]-	497.10509858	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.111826

212.9

[M+Na]+

520.093768

220.0

[M-H]-

496.097274

224.0

[M+NH4]+

515.138373

220.2

[M+K]+

536.067708

214.6

[M+H-H2O]+

480.101810

202.0

[M+HCOO]-

542.102751

231.2

[M+CH3COO]-

556.118401

221.1

[M+Na-2H]-

518.079216

221.8

[M]+

497.10400142

217.4

[M]-

497.10509858

217.4

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

260058-67-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe