CID 2777063

2,4,5-trifluorobenzyl chloride

Structural Information

Molecular Formula
C7H4ClF3
SMILES
C1=C(C(=CC(=C1F)F)F)CCl
InChI
InChI=1S/C7H4ClF3/c8-3-4-1-6(10)7(11)2-5(4)9/h1-2H,3H2
InChIKey
JMXPOOVDUVHJRO-UHFFFAOYSA-N
Compound name
1-(chloromethyl)-2,4,5-trifluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

146
Patents

179.99536 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.002636 125.4
[M+Na]+ 202.984578 137.4
[M-H]- 178.988084 125.9
[M+NH4]+ 198.029183 147.0
[M+K]+ 218.958518 132.8
[M+H-H2O]+ 162.992620 118.9
[M+HCOO]- 224.993561 142.9
[M+CH3COO]- 239.009211 181.0
[M+Na-2H]- 200.970026 130.6
[M]+ 179.99481142 124.2
[M]- 179.99590858 124.2
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