CID 85426

Einecs 240-502-9

Structural Information

Molecular Formula
C17H15N3O8S2
SMILES
COC1=CC(=C(C=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)N)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C17H15N3O8S2/c1-28-11-3-5-13(14(8-11)29(22,23)24)19-20-16-15(30(25,26)27)7-9-6-10(18)2-4-12(9)17(16)21/h2-8,21H,18H2,1H3,(H,22,23,24)(H,25,26,27)
InChIKey
ZPRUFNWBYQKDGT-UHFFFAOYSA-N
Compound name
7-amino-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

76
Patents

453.03006 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.03734 196.6
[M+Na]+ 476.01928 203.4
[M-H]- 452.02278 201.5
[M+NH4]+ 471.06388 204.3
[M+K]+ 491.99322 198.8
[M+H-H2O]+ 436.02732 188.4
[M+HCOO]- 498.02826 208.2
[M+CH3COO]- 512.04391 231.6
[M+Na-2H]- 474.00473 204.4
[M]+ 453.02951 202.1
[M]- 453.03061 202.1
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

patents stripe