CID 87148

17527-17-2

Structural Information

Molecular Formula

C₁₀H₈N₂O₈S₂

SMILES

C1=C(C=C(C2=C1C(=CC(=C2)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O)N

InChI

InChI=1S/C10H8N2O8S2/c11-5-1-7-8(9(2-5)21(15,16)17)3-6(12(13)14)4-10(7)22(18,19)20/h1-4H,11H2,(H,15,16,17)(H,18,19,20)

InChIKey

PEFKYEIJIGWGBJ-UHFFFAOYSA-N

Compound name

3-amino-7-nitronaphthalene-1,5-disulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 250
Patents: 347.9722 Da
Monoisotopic Mass: -0.2
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]+	348.979476	164.7
[M+Na]+	370.961418	170.8
[M-H]-	346.964924	165.5
[M+NH4]+	366.006023	175.5
[M+K]+	386.935358	161.7
[M+H-H2O]+	330.969460	163.0
[M+HCOO]-	392.970401	174.2
[M+CH3COO]-	406.986051	195.9
[M+Na-2H]-	368.946866	174.5
[M]+	347.97165142	164.6
[M]-	347.97274858	164.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe