CID 111145

6054-86-0

Structural Information

Molecular Formula
C16H13N5O7S
SMILES
CC1=NN(C(=O)C1N=NC2=C(C(=CC(=C2)[N+](=O)[O-])S(=O)(=O)O)O)C3=CC=CC=C3
InChI
InChI=1S/C16H13N5O7S/c1-9-14(16(23)20(19-9)10-5-3-2-4-6-10)18-17-12-7-11(21(24)25)8-13(15(12)22)29(26,27)28/h2-8,14,22H,1H3,(H,26,27,28)
InChIKey
VINQJSLQXMWMAD-UHFFFAOYSA-N
Compound name
2-hydroxy-3-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]-5-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

419.05356 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.06084 188.3
[M+Na]+ 442.04278 198.6
[M+NH4]+ 437.08738 191.3
[M+K]+ 458.01672 198.6
[M-H]- 418.04628 191.6
[M+Na-2H]- 440.02823 193.9
[M]+ 419.05301 190.5
[M]- 419.05411 190.5
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.