CID 680939

3-(2,4-dimethylbenzoyl)-1-(4-fluorobenzoyl)-1h-pyrazole

Structural Information

Molecular Formula
C19H15FN2O2
SMILES
CC1=CC(=C(C=C1)C(=O)C2=NN(C=C2)C(=O)C3=CC=C(C=C3)F)C
InChI
InChI=1S/C19H15FN2O2/c1-12-3-8-16(13(2)11-12)18(23)17-9-10-22(21-17)19(24)14-4-6-15(20)7-5-14/h3-11H,1-2H3
InChIKey
XNRMQSNQFCESPA-UHFFFAOYSA-N
Compound name
[3-(2,4-dimethylbenzoyl)pyrazol-1-yl]-(4-fluorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

322.11176 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.11904 173.9
[M+Na]+ 345.10098 183.2
[M-H]- 321.10448 180.8
[M+NH4]+ 340.14558 187.1
[M+K]+ 361.07492 177.8
[M+H-H2O]+ 305.10902 163.6
[M+HCOO]- 367.10996 193.8
[M+CH3COO]- 381.12561 208.9
[M+Na-2H]- 343.08643 173.3
[M]+ 322.11121 174.6
[M]- 322.11231 174.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.