CID 499178

Nsc664009

Structural Information

Molecular Formula
C12H12N2O2
SMILES
CC1=C(C(=O)N(N1)C)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C12H12N2O2/c1-8-10(12(16)14(2)13-8)11(15)9-6-4-3-5-7-9/h3-7,13H,1-2H3
InChIKey
CFOHKFDBDGUYFY-UHFFFAOYSA-N
Compound name
4-benzoyl-2,5-dimethyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

216.08987 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.09715 145.7
[M+Na]+ 239.07909 155.7
[M-H]- 215.08259 149.5
[M+NH4]+ 234.12369 163.0
[M+K]+ 255.05303 151.7
[M+H-H2O]+ 199.08713 138.3
[M+HCOO]- 261.08807 167.3
[M+CH3COO]- 275.10372 185.5
[M+Na-2H]- 237.06454 148.5
[M]+ 216.08932 146.1
[M]- 216.09042 146.1
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

No patent data available for this compound.