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

79
Patents

336.12225 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.12953 177.3
[M+Na]+ 359.11147 185.3
[M-H]- 335.11497 187.9
[M+NH4]+ 354.15607 190.5
[M+K]+ 375.08541 182.1
[M+H-H2O]+ 319.11951 166.4
[M+HCOO]- 381.12045 203.6
[M+CH3COO]- 395.13610 218.4
[M+Na-2H]- 357.09692 180.1
[M]+ 336.12170 180.7
[M]- 336.12280 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