CID 21463583

1000339-60-5

Structural Information

Molecular Formula
C8H5ClF4
SMILES
C1=CC(=C(C=C1C(F)(F)F)F)CCl
InChI
InChI=1S/C8H5ClF4/c9-4-5-1-2-6(3-7(5)10)8(11,12)13/h1-3H,4H2
InChIKey
OOGWHXAQEMXPLR-UHFFFAOYSA-N
Compound name
1-(chloromethyl)-2-fluoro-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

212.00159 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.00887 133.9
[M+Na]+ 234.99081 145.1
[M-H]- 210.99431 132.9
[M+NH4]+ 230.03541 154.0
[M+K]+ 250.96475 140.2
[M+H-H2O]+ 194.99885 126.5
[M+HCOO]- 256.99979 148.4
[M+CH3COO]- 271.01544 185.4
[M+Na-2H]- 232.97626 139.2
[M]+ 212.00104 130.9
[M]- 212.00214 130.9
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