CID 85106

Methyl 4-((4,5-dihydro-3-methyl-5-oxo-1-phenyl-1h-pyrazol-4-yl)azo)benzoate

Structural Information

Molecular Formula
C18H16N4O3
SMILES
CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)C(=O)OC)C3=CC=CC=C3
InChI
InChI=1S/C18H16N4O3/c1-12-16(17(23)22(21-12)15-6-4-3-5-7-15)20-19-14-10-8-13(9-11-14)18(24)25-2/h3-11,16H,1-2H3
InChIKey
QJGOOFISESXSNF-UHFFFAOYSA-N
Compound name
methyl 4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

168
Patents

336.12225 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.129526 177.3
[M+Na]+ 359.111468 185.3
[M-H]- 335.114974 187.9
[M+NH4]+ 354.156073 190.5
[M+K]+ 375.085408 182.1
[M+H-H2O]+ 319.119510 166.4
[M+HCOO]- 381.120451 203.6
[M+CH3COO]- 395.136101 218.4
[M+Na-2H]- 357.096916 180.1
[M]+ 336.12170142 180.7
[M]- 336.12279858 180.7
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

patents stripe