CID 21933945

4-(1-chloroethyl)-1,2-difluorobenzene

Structural Information

Molecular Formula
C8H7ClF2
SMILES
CC(C1=CC(=C(C=C1)F)F)Cl
InChI
InChI=1S/C8H7ClF2/c1-5(9)6-2-3-7(10)8(11)4-6/h2-5H,1H3
InChIKey
JROOYCGCPLLVMQ-UHFFFAOYSA-N
Compound name
4-(1-chloroethyl)-1,2-difluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
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 128.2
[M+Na]+ 199.009648 138.6
[M-H]- 175.013154 129.8
[M+NH4]+ 194.054253 149.8
[M+K]+ 214.983588 134.6
[M+H-H2O]+ 159.017690 122.5
[M+HCOO]- 221.018631 145.5
[M+CH3COO]- 235.034281 180.9
[M+Na-2H]- 196.995096 133.0
[M]+ 176.01988142 127.7
[M]- 176.02097858 127.7
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