PubChemLite - 70776-13-5 (C16H12ClN3O11S3)

Structural Information

Molecular Formula

SMILES

C1=C2C=C(C(=C(C2=C(C=C1S(=O)(=O)O)N)O)N=NC3=C(C(=CC(=C3)S(=O)(=O)O)Cl)O)S(=O)(=O)O

InChI

InChI=1S/C16H12ClN3O11S3/c17-9-3-8(33(26,27)28)5-11(15(9)21)19-20-14-12(34(29,30)31)2-6-1-7(32(23,24)25)4-10(18)13(6)16(14)22/h1-5,21-22H,18H2,(H,23,24,25)(H,26,27,28)(H,29,30,31)

InChIKey

YSUNNMYIEJJXBW-UHFFFAOYSA-N

Compound name

5-amino-3-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic 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]+	553.93953	209.0
[M+Na]+	575.92147	213.4
[M-H]-	551.92497	210.0
[M+NH4]+	570.96607	211.3
[M+K]+	591.89541	207.6
[M+H-H2O]+	535.92951	203.4
[M+HCOO]-	597.93045	207.5
[M+CH3COO]-	611.94610	242.2
[M+Na-2H]-	573.90692	220.6
[M]+	552.93170	214.5
[M]-	552.93280	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.93953

209.0

[M+Na]+

575.92147

213.4

[M-H]-

551.92497

210.0

[M+NH4]+

570.96607

211.3

[M+K]+

591.89541

207.6

[M+H-H2O]+

535.92951

203.4

[M+HCOO]-

597.93045

207.5

[M+CH3COO]-

611.94610

242.2

[M+Na-2H]-

573.90692

220.6

[M]+

552.93170

214.5

[M]-

552.93280

214.5

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

70776-13-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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