CID 116654

Einecs 265-014-3

Structural Information

Molecular Formula
C19H14N4O7S
SMILES
C1=CC=C(C(=C1)C(=O)O)N=NC2=C(C=C(C=C2O)N=NC3=CC(=CC=C3)S(=O)(=O)O)O
InChI
InChI=1S/C19H14N4O7S/c24-16-9-12(21-20-11-4-3-5-13(8-11)31(28,29)30)10-17(25)18(16)23-22-15-7-2-1-6-14(15)19(26)27/h1-10,24-25H,(H,26,27)(H,28,29,30)
InChIKey
MOOPIPNLXVVLLZ-UHFFFAOYSA-N
Compound name
2-[[2,6-dihydroxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

442.05832 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.06560 196.9
[M+Na]+ 465.04754 202.8
[M-H]- 441.05104 207.0
[M+NH4]+ 460.09214 204.2
[M+K]+ 481.02148 199.7
[M+H-H2O]+ 425.05558 186.3
[M+HCOO]- 487.05652 218.7
[M+CH3COO]- 501.07217 235.8
[M+Na-2H]- 463.03299 202.7
[M]+ 442.05777 201.0
[M]- 442.05887 201.0
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.