PubChemLite - 1325-16-2 (C17H12N2O9S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)O)N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C17H12N2O9S2/c20-16-14(30(26,27)28)8-9-7-10(29(23,24)25)5-6-11(9)15(16)19-18-13-4-2-1-3-12(13)17(21)22/h1-8,20H,(H,21,22)(H,23,24,25)(H,26,27,28)

InChIKey

OJWUCETZRVOXJF-UHFFFAOYSA-N

Compound name

2-[(2-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]benzoic 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]+	453.00568	194.4
[M+Na]+	474.98762	200.4
[M-H]-	450.99112	198.4
[M+NH4]+	470.03222	201.5
[M+K]+	490.96156	196.3
[M+H-H2O]+	434.99566	186.8
[M+HCOO]-	496.99660	203.8
[M+CH3COO]-	511.01225	225.9
[M+Na-2H]-	472.97307	202.3
[M]+	451.99785	199.6
[M]-	451.99895	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.00568

194.4

[M+Na]+

474.98762

200.4

[M-H]-

450.99112

198.4

[M+NH4]+

470.03222

201.5

[M+K]+

490.96156

196.3

[M+H-H2O]+

434.99566

186.8

[M+HCOO]-

496.99660

203.8

[M+CH3COO]-

511.01225

225.9

[M+Na-2H]-

472.97307

202.3

[M]+

451.99785

199.6

[M]-

451.99895

199.6

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

1325-16-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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