CID 112463

61931-83-7

Structural Information

Molecular Formula
C17H15N5O7S
SMILES
CC1=CC(=C(C(=C1)[N+](=O)[O-])O)N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C
InChI
InChI=1S/C17H15N5O7S/c1-9-7-13(16(23)14(8-9)22(25)26)18-19-15-10(2)20-21(17(15)24)11-3-5-12(6-4-11)30(27,28)29/h3-8,15,23H,1-2H3,(H,27,28,29)
InChIKey
UIJUXOCLYPFXDN-UHFFFAOYSA-N
Compound name
4-[4-[(2-hydroxy-5-methyl-3-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

433.0692 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.07648 195.5
[M+Na]+ 456.05842 202.3
[M-H]- 432.06192 204.3
[M+NH4]+ 451.10302 202.7
[M+K]+ 472.03236 194.1
[M+H-H2O]+ 416.06646 190.6
[M+HCOO]- 478.06740 214.1
[M+CH3COO]- 492.08305 223.2
[M+Na-2H]- 454.04387 200.6
[M]+ 433.06865 197.8
[M]- 433.06975 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.