CID 522858

2-acetyl-4,4-dimethyl-1-phenylpyrazolidin-3-one

Structural Information

Molecular Formula
C13H16N2O2
SMILES
CC(=O)N1C(=O)C(CN1C2=CC=CC=C2)(C)C
InChI
InChI=1S/C13H16N2O2/c1-10(16)15-12(17)13(2,3)9-14(15)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3
InChIKey
XWKAZXKJYHZGAI-UHFFFAOYSA-N
Compound name
2-acetyl-4,4-dimethyl-1-phenylpyrazolidin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

261
Patents

232.12119 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.128466 150.8
[M+Na]+ 255.110408 159.8
[M-H]- 231.113914 155.5
[M+NH4]+ 250.155013 170.1
[M+K]+ 271.084348 157.2
[M+H-H2O]+ 215.118450 143.8
[M+HCOO]- 277.119391 170.8
[M+CH3COO]- 291.135041 190.5
[M+Na-2H]- 253.095856 152.9
[M]+ 232.12064142 150.8
[M]- 232.12173858 150.8
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