CID 43350831

1-chloro-2-(2-chloroethyl)-3-fluorobenzene

Structural Information

Molecular Formula
C8H7Cl2F
SMILES
C1=CC(=C(C(=C1)Cl)CCCl)F
InChI
InChI=1S/C8H7Cl2F/c9-5-4-6-7(10)2-1-3-8(6)11/h1-3H,4-5H2
InChIKey
DWOXLKKZXSXPSK-UHFFFAOYSA-N
Compound name
1-chloro-2-(2-chloroethyl)-3-fluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

191.99089 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.99817 132.0
[M+Na]+ 214.98011 142.9
[M-H]- 190.98361 133.9
[M+NH4]+ 210.02471 153.3
[M+K]+ 230.95405 137.3
[M+H-H2O]+ 174.98815 127.7
[M+HCOO]- 236.98909 146.1
[M+CH3COO]- 251.00474 182.1
[M+Na-2H]- 212.96556 137.7
[M]+ 191.99034 134.1
[M]- 191.99144 134.1
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