CID 69716

705-29-3

Structural Information

Molecular Formula
C8H6ClF3
SMILES
C1=CC(=CC(=C1)C(F)(F)F)CCl
InChI
InChI=1S/C8H6ClF3/c9-5-6-2-1-3-7(4-6)8(10,11)12/h1-4H,5H2
InChIKey
XGASTRVQNVVYIZ-UHFFFAOYSA-N
Compound name
1-(chloromethyl)-3-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

1249
Patents

194.01102 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.018296 132.0
[M+Na]+ 217.000238 142.2
[M-H]- 193.003744 132.0
[M+NH4]+ 212.044843 152.6
[M+K]+ 232.974178 137.7
[M+H-H2O]+ 177.008280 125.3
[M+HCOO]- 239.009221 147.6
[M+CH3COO]- 253.024871 181.4
[M+Na-2H]- 214.985686 138.5
[M]+ 194.01047142 129.8
[M]- 194.01156858 129.8
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