CID 75480917

1-(chloromethyl)-4-(difluoromethyl)benzene

Structural Information

Molecular Formula
C8H7ClF2
SMILES
C1=CC(=CC=C1CCl)C(F)F
InChI
InChI=1S/C8H7ClF2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,8H,5H2
InChIKey
WPRVOAQXHDVAMK-UHFFFAOYSA-N
Compound name
1-(chloromethyl)-4-(difluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
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 129.0
[M+Na]+ 199.00965 138.5
[M-H]- 175.01315 130.2
[M+NH4]+ 194.05425 150.3
[M+K]+ 214.98359 134.4
[M+H-H2O]+ 159.01769 122.9
[M+HCOO]- 221.01863 146.3
[M+CH3COO]- 235.03428 179.8
[M+Na-2H]- 196.99510 134.4
[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