CID 102866

2-acetyl-4-methyl-1-phenylpyrazolidin-3-one

Structural Information

Molecular Formula
C12H14N2O2
SMILES
CC1CN(N(C1=O)C(=O)C)C2=CC=CC=C2
InChI
InChI=1S/C12H14N2O2/c1-9-8-13(11-6-4-3-5-7-11)14(10(2)15)12(9)16/h3-7,9H,8H2,1-2H3
InChIKey
BPNPRBBKUKZUCD-UHFFFAOYSA-N
Compound name
2-acetyl-4-methyl-1-phenylpyrazolidin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

218.10553 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.112806 148.1
[M+Na]+ 241.094748 156.5
[M-H]- 217.098254 152.5
[M+NH4]+ 236.139353 165.9
[M+K]+ 257.068688 153.8
[M+H-H2O]+ 201.102790 140.4
[M+HCOO]- 263.103731 168.2
[M+CH3COO]- 277.119381 188.0
[M+Na-2H]- 239.080196 149.3
[M]+ 218.10498142 147.3
[M]- 218.10607858 147.3
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