CID 53404210

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

158.02986 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.03714 126.0
[M+Na]+ 181.01908 136.6
[M-H]- 157.02258 128.8
[M+NH4]+ 176.06368 148.4
[M+K]+ 196.99302 132.6
[M+H-H2O]+ 141.02712 121.1
[M+HCOO]- 203.02806 145.3
[M+CH3COO]- 217.04371 177.3
[M+Na-2H]- 179.00453 132.5
[M]+ 158.02931 127.1
[M]- 158.03041 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