CID 21162811

2-(chloromethyl)-1-fluoro-3-methylbenzene

Structural Information

Molecular Formula
C8H8ClF
SMILES
CC1=C(C(=CC=C1)F)CCl
InChI
InChI=1S/C8H8ClF/c1-6-3-2-4-8(10)7(6)5-9/h2-4H,5H2,1H3
InChIKey
GGJVGJOFFKFBTQ-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-1-fluoro-3-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

158.02986 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.037136 126.0
[M+Na]+ 181.019078 136.6
[M-H]- 157.022584 128.8
[M+NH4]+ 176.063683 148.4
[M+K]+ 196.993018 132.6
[M+H-H2O]+ 141.027120 121.1
[M+HCOO]- 203.028061 145.3
[M+CH3COO]- 217.043711 177.3
[M+Na-2H]- 179.004526 132.5
[M]+ 158.02931142 127.1
[M]- 158.03040858 127.1
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