CID 136076009

72152-57-9

Structural Information

Molecular Formula
C16H12N4O11S2
SMILES
C1=CC(=C(C=C1N2C(=O)C(C=N2)N=NC3=C(C(=CC(=C3)S(=O)(=O)O)S(=O)(=O)O)O)C(=O)O)O
InChI
InChI=1S/C16H12N4O11S2/c21-12-2-1-7(3-9(12)16(24)25)20-15(23)11(6-17-20)19-18-10-4-8(32(26,27)28)5-13(14(10)22)33(29,30)31/h1-6,11,21-22H,(H,24,25)(H,26,27,28)(H,29,30,31)
InChIKey
SGHDVVSSFQDRMX-UHFFFAOYSA-N
Compound name
2-hydroxy-5-[4-[(2-hydroxy-3,5-disulfophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.9944 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.00168 205.8
[M+Na]+ 522.98362 210.9
[M+NH4]+ 518.02822 204.6
[M+K]+ 538.95756 211.6
[M-H]- 498.98712 203.1
[M+Na-2H]- 520.96907 207.4
[M]+ 499.99385 205.7
[M]- 499.99495 205.7
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.