CID 85544358

4-(chloromethyl)-3-hydroxy-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

Structural Information

Molecular Formula
C12H11ClF3NO2
SMILES
C1C(C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)O)CCl
InChI
InChI=1S/C12H11ClF3NO2/c13-5-7-6-17(11(19)10(7)18)9-3-1-2-8(4-9)12(14,15)16/h1-4,7,10,18H,5-6H2
InChIKey
INRLFFVTHPXRNK-UHFFFAOYSA-N
Compound name
4-(chloromethyl)-3-hydroxy-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

293.04303 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.05031 159.5
[M+Na]+ 316.03225 169.6
[M-H]- 292.03575 160.1
[M+NH4]+ 311.07685 176.0
[M+K]+ 332.00619 163.5
[M+H-H2O]+ 276.04029 151.3
[M+HCOO]- 338.04123 170.8
[M+CH3COO]- 352.05688 196.2
[M+Na-2H]- 314.01770 159.5
[M]+ 293.04248 156.2
[M]- 293.04358 156.2
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

No patent data available for this compound.