CID 14415725

41037-51-8

Structural Information

Molecular Formula
C8H8ClF
SMILES
C1=CC(=CC(=C1)F)CCCl
InChI
InChI=1S/C8H8ClF/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6H,4-5H2
InChIKey
GYPFVSLTAQBJHV-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-fluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

158.02986 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.037136 126.7
[M+Na]+ 181.019078 136.3
[M-H]- 157.022584 129.1
[M+NH4]+ 176.063683 148.8
[M+K]+ 196.993018 132.3
[M+H-H2O]+ 141.027120 121.5
[M+HCOO]- 203.028061 146.0
[M+CH3COO]- 217.043711 176.2
[M+Na-2H]- 179.004526 133.9
[M]+ 158.02931142 127.5
[M]- 158.03040858 127.5
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

patents stripe