CID 80207

1-(5-methyl-1-phenyl-1h-pyrazol-4-yl)ethan-1-one

Structural Information

Molecular Formula
C12H12N2O
SMILES
CC1=C(C=NN1C2=CC=CC=C2)C(=O)C
InChI
InChI=1S/C12H12N2O/c1-9-12(10(2)15)8-13-14(9)11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKey
FZEDJUVQMGBVRC-UHFFFAOYSA-N
Compound name
1-(5-methyl-1-phenylpyrazol-4-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

34
Patents

200.09496 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.10224 142.9
[M+Na]+ 223.08418 152.2
[M-H]- 199.08768 147.6
[M+NH4]+ 218.12878 161.3
[M+K]+ 239.05812 149.1
[M+H-H2O]+ 183.09222 135.0
[M+HCOO]- 245.09316 165.6
[M+CH3COO]- 259.10881 185.6
[M+Na-2H]- 221.06963 146.9
[M]+ 200.09441 144.0
[M]- 200.09551 144.0
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

patents stripe