CID 8563

131-27-1

Structural Information

Molecular Formula

C₁₀H₉NO₆S₂

SMILES

C1=CC2=C(C=C(C=C2S(=O)(=O)O)N)C(=C1)S(=O)(=O)O

InChI

InChI=1S/C10H9NO6S2/c11-6-4-8-7(10(5-6)19(15,16)17)2-1-3-9(8)18(12,13)14/h1-5H,11H2,(H,12,13,14)(H,15,16,17)

InChIKey

MTJGVAJYTOXFJH-UHFFFAOYSA-N

Compound name

3-aminonaphthalene-1,5-disulfonic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 20249
Patents: 302.98712 Da
Monoisotopic Mass: 0.0
XlogP (predicted)

Profile

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]+	303.99440	160.6
[M+Na]+	325.97634	169.4
[M-H]-	301.97984	161.7
[M+NH4]+	321.02094	174.8
[M+K]+	341.95028	163.9
[M+H-H2O]+	285.98438	155.4
[M+HCOO]-	347.98532	169.7
[M+CH3COO]-	362.00097	194.3
[M+Na-2H]-	323.96179	166.8
[M]+	302.98657	163.0
[M]-	302.98767	163.0

Literature stripe

literature stripe

Patent stripe

patents stripe