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
5
Annotation Hits

39
References

27226
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 164.5
[M+Na]+ 333.99838 174.5
[M+NH4]+ 329.04298 170.2
[M+K]+ 349.97232 169.7
[M-H]- 310.00188 162.2
[M+Na-2H]- 331.98383 168.0
[M]+ 311.00861 165.5
[M]- 311.00971 165.5
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

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