CID 3752124

4-methyl-2-phenylpyrazolidin-3-one

Structural Information

Molecular Formula
C10H12N2O
SMILES
CC1CNN(C1=O)C2=CC=CC=C2
InChI
InChI=1S/C10H12N2O/c1-8-7-11-12(10(8)13)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3
InChIKey
LBZPFGXJKJZTRS-UHFFFAOYSA-N
Compound name
4-methyl-2-phenylpyrazolidin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

176.09496 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.10224 137.9
[M+Na]+ 199.08418 145.8
[M-H]- 175.08768 140.6
[M+NH4]+ 194.12878 156.5
[M+K]+ 215.05812 142.3
[M+H-H2O]+ 159.09222 130.4
[M+HCOO]- 221.09316 157.8
[M+CH3COO]- 235.10881 176.8
[M+Na-2H]- 197.06963 141.5
[M]+ 176.09441 134.1
[M]- 176.09551 134.1
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