CID 53402602

957208-65-0

Structural Information

Molecular Formula
C13H14ClF3
SMILES
C1CCC(C1)C2=C(C=C(C=C2)CCl)C(F)(F)F
InChI
InChI=1S/C13H14ClF3/c14-8-9-5-6-11(10-3-1-2-4-10)12(7-9)13(15,16)17/h5-7,10H,1-4,8H2
InChIKey
NUFXNFBJDGCADP-UHFFFAOYSA-N
Compound name
4-(chloromethyl)-1-cyclopentyl-2-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

108
Patents

262.0736 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.08088 155.5
[M+Na]+ 285.06282 163.9
[M-H]- 261.06632 157.9
[M+NH4]+ 280.10742 175.0
[M+K]+ 301.03676 157.9
[M+H-H2O]+ 245.07086 147.5
[M+HCOO]- 307.07180 168.8
[M+CH3COO]- 321.08745 193.7
[M+Na-2H]- 283.04827 156.6
[M]+ 262.07305 151.1
[M]- 262.07415 151.1
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