CID 121591818

3,4-difluoro-2-methylbenzyl chloride

Structural Information

Molecular Formula
C8H7ClF2
SMILES
CC1=C(C=CC(=C1F)F)CCl
InChI
InChI=1S/C8H7ClF2/c1-5-6(4-9)2-3-7(10)8(5)11/h2-3H,4H2,1H3
InChIKey
IWPVBKXNYAFVRH-UHFFFAOYSA-N
Compound name
1-(chloromethyl)-3,4-difluoro-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

176.02043 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.027706 127.7
[M+Na]+ 199.009648 139.3
[M-H]- 175.013154 129.5
[M+NH4]+ 194.054253 149.6
[M+K]+ 214.983588 134.9
[M+H-H2O]+ 159.017690 122.1
[M+HCOO]- 221.018631 145.9
[M+CH3COO]- 235.034281 181.2
[M+Na-2H]- 196.995096 133.0
[M]+ 176.01988142 128.1
[M]- 176.02097858 128.1
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