CID 91677

Flurochloridone

Structural Information

Molecular Formula
C12H10Cl2F3NO
SMILES
C1C(C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)Cl)CCl
InChI
InChI=1S/C12H10Cl2F3NO/c13-5-7-6-18(11(19)10(7)14)9-3-1-2-8(4-9)12(15,16)17/h1-4,7,10H,5-6H2
InChIKey
OQZCSNDVOWYALR-UHFFFAOYSA-N
Compound name
3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

39
References

29599
Patents

311.00916 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.01644 162.5
[M+Na]+ 333.99838 173.5
[M-H]- 310.00188 163.7
[M+NH4]+ 329.04298 179.4
[M+K]+ 349.97232 166.4
[M+H-H2O]+ 294.00642 154.3
[M+HCOO]- 356.00736 170.0
[M+CH3COO]- 370.02301 201.0
[M+Na-2H]- 331.98383 162.1
[M]+ 311.00861 160.8
[M]- 311.00971 160.8
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

No patent data available for this compound.