CID 18926418

1-(chloromethyl)-4-(fluoromethyl)benzene

Structural Information

Molecular Formula
C8H8ClF
SMILES
C1=CC(=CC=C1CF)CCl
InChI
InChI=1S/C8H8ClF/c9-5-7-1-3-8(6-10)4-2-7/h1-4H,5-6H2
InChIKey
CEOBSAZJYDIEMT-UHFFFAOYSA-N
Compound name
1-(chloromethyl)-4-(fluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

158.02986 Da
Monoisotopic Mass

2.5
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

No literature data available for this compound.

Patent stripe

patents stripe