CID 66671240

2-(chloromethyl)-1,3-difluoro-4-methylbenzene

Structural Information

Molecular Formula
C8H7ClF2
SMILES
CC1=C(C(=C(C=C1)F)CCl)F
InChI
InChI=1S/C8H7ClF2/c1-5-2-3-7(10)6(4-9)8(5)11/h2-3H,4H2,1H3
InChIKey
WBVSJQJFXIAHHX-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-1,3-difluoro-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

176.02043 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.02771 127.7
[M+Na]+ 199.00965 139.3
[M-H]- 175.01315 129.5
[M+NH4]+ 194.05425 149.6
[M+K]+ 214.98359 134.9
[M+H-H2O]+ 159.01769 122.1
[M+HCOO]- 221.01863 145.9
[M+CH3COO]- 235.03428 181.2
[M+Na-2H]- 196.99510 133.0
[M]+ 176.01988 128.1
[M]- 176.02098 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