CID 144754422

70236-42-9

Structural Information

Molecular Formula
C17H16N4O4S
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)N=NC3=C(C=C(C=C3)S(=O)(=O)C)O
InChI
InChI=1S/C17H16N4O4S/c1-11-16(17(23)21(20-11)12-6-4-3-5-7-12)19-18-14-9-8-13(10-15(14)22)26(2,24)25/h3-10,20,22H,1-2H3
InChIKey
STRXIAYOPAFBTA-UHFFFAOYSA-N
Compound name
4-[(2-hydroxy-4-methylsulfonylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

372.08923 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.09651 186.0
[M+Na]+ 395.07845 196.2
[M-H]- 371.08195 194.9
[M+NH4]+ 390.12305 197.3
[M+K]+ 411.05239 190.4
[M+H-H2O]+ 355.08649 177.1
[M+HCOO]- 417.08743 205.6
[M+CH3COO]- 431.10308 217.2
[M+Na-2H]- 393.06390 188.6
[M]+ 372.08868 190.3
[M]- 372.08978 190.3
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