CID 177798716

4-(chloromethyl)-2-(1,1-difluoroethyl)-1-fluorobenzene

Structural Information

Molecular Formula
C9H8ClF3
SMILES
CC(C1=C(C=CC(=C1)CCl)F)(F)F
InChI
InChI=1S/C9H8ClF3/c1-9(12,13)7-4-6(5-10)2-3-8(7)11/h2-4H,5H2,1H3
InChIKey
DZTVTTDNCSESDE-UHFFFAOYSA-N
Compound name
4-(chloromethyl)-2-(1,1-difluoroethyl)-1-fluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.02666 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.033936 136.0
[M+Na]+ 231.015878 146.7
[M-H]- 207.019384 136.2
[M+NH4]+ 226.060483 156.3
[M+K]+ 246.989818 141.9
[M+H-H2O]+ 191.023920 129.3
[M+HCOO]- 253.024861 151.2
[M+CH3COO]- 267.040511 186.2
[M+Na-2H]- 229.001326 141.3
[M]+ 208.02611142 134.6
[M]- 208.02720858 134.6
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

No patent data available for this compound.