CID 135727364

71839-91-3

Structural Information

Molecular Formula
C17H15N5O6S
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)N=NC3=CC(=C(C=C3O)[N+](=O)[O-])S(=O)(=O)C
InChI
InChI=1S/C17H15N5O6S/c1-10-16(17(24)21(20-10)11-6-4-3-5-7-11)19-18-12-8-15(29(2,27)28)13(22(25)26)9-14(12)23/h3-9,20,23H,1-2H3
InChIKey
UVHVBGROBYBNBI-UHFFFAOYSA-N
Compound name
4-[(2-hydroxy-5-methylsulfonyl-4-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

417.0743 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.08158 192.7
[M+Na]+ 440.06352 200.2
[M-H]- 416.06702 201.7
[M+NH4]+ 435.10812 200.7
[M+K]+ 456.03746 190.9
[M+H-H2O]+ 400.07156 187.7
[M+HCOO]- 462.07250 212.7
[M+CH3COO]- 476.08815 219.2
[M+Na-2H]- 438.04897 198.6
[M]+ 417.07375 194.6
[M]- 417.07485 194.6
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

patents stripe