CID 75861

2654-58-2

Structural Information

Molecular Formula
C11H14N2O
SMILES
CC1(CN(NC1=O)C2=CC=CC=C2)C
InChI
InChI=1S/C11H14N2O/c1-11(2)8-13(12-10(11)14)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,12,14)
InChIKey
SJSJAWHHGDPBOC-UHFFFAOYSA-N
Compound name
4,4-dimethyl-1-phenylpyrazolidin-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

6232
Patents

190.11061 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.117886 141.4
[M+Na]+ 213.099828 150.0
[M-H]- 189.103334 144.5
[M+NH4]+ 208.144433 161.6
[M+K]+ 229.073768 146.5
[M+H-H2O]+ 173.107870 134.5
[M+HCOO]- 235.108811 161.2
[M+CH3COO]- 249.124461 179.3
[M+Na-2H]- 211.085276 145.8
[M]+ 190.11006142 138.4
[M]- 190.11115858 138.4
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