CID 110173

Einecs 270-026-7

Structural Information

Molecular Formula
C18H17N3O9S2
SMILES
C1=CC(=CC=C1N=NC2=C(C=C3C=C(C=CC3=C2O)N)S(=O)(=O)O)OCCOS(=O)(=O)O
InChI
InChI=1S/C18H17N3O9S2/c19-12-1-6-15-11(9-12)10-16(31(23,24)25)17(18(15)22)21-20-13-2-4-14(5-3-13)29-7-8-30-32(26,27)28/h1-6,9-10,22H,7-8,19H2,(H,23,24,25)(H,26,27,28)
InChIKey
JFTFVGALCFQTMW-UHFFFAOYSA-N
Compound name
7-amino-4-hydroxy-3-[[4-(2-sulfooxyethoxy)phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.04062 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.04790 201.7
[M+Na]+ 506.02984 206.7
[M-H]- 482.03334 205.9
[M+NH4]+ 501.07444 207.6
[M+K]+ 522.00378 202.8
[M+H-H2O]+ 466.03788 192.9
[M+HCOO]- 528.03882 213.3
[M+CH3COO]- 542.05447 235.5
[M+Na-2H]- 504.01529 210.5
[M]+ 483.04007 208.3
[M]- 483.04117 208.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.