CID 136072294

Einecs 281-095-8

Structural Information

Molecular Formula
C18H14N6O8S
SMILES
C1=CC(=C(C(=C1)S(=O)(=O)O)O)N=NC2=C(C=C(C(=C2)N=NC3=CC(=C(C=C3)[N+](=O)[O-])N)O)O
InChI
InChI=1S/C18H14N6O8S/c19-10-6-9(4-5-14(10)24(28)29)20-22-12-7-13(16(26)8-15(12)25)23-21-11-2-1-3-17(18(11)27)33(30,31)32/h1-8,25-27H,19H2,(H,30,31,32)
InChIKey
UBXLBXDQDYGJSG-UHFFFAOYSA-N
Compound name
3-[[5-[(3-amino-4-nitrophenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]-2-hydroxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.0594 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.06668 197.6
[M+Na]+ 497.04862 201.3
[M-H]- 473.05212 207.0
[M+NH4]+ 492.09322 202.0
[M+K]+ 513.02256 194.2
[M+H-H2O]+ 457.05666 190.5
[M+HCOO]- 519.05760 220.6
[M+CH3COO]- 533.07325 238.2
[M+Na-2H]- 495.03407 206.8
[M]+ 474.05885 197.8
[M]- 474.05995 197.8
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.