CID 64867526

958027-87-7

Structural Information

Molecular Formula
C8H7Cl3
SMILES
C1=CC(=C(C(=C1)Cl)CCCl)Cl
InChI
InChI=1S/C8H7Cl3/c9-5-4-6-7(10)2-1-3-8(6)11/h1-3H,4-5H2
InChIKey
VXFHBHKYFGRDLX-UHFFFAOYSA-N
Compound name
1,3-dichloro-2-(2-chloroethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

207.96133 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.96861 137.0
[M+Na]+ 230.95055 147.6
[M-H]- 206.95405 138.9
[M+NH4]+ 225.99515 157.4
[M+K]+ 246.92449 141.5
[M+H-H2O]+ 190.95859 134.1
[M+HCOO]- 252.95953 146.5
[M+CH3COO]- 266.97518 185.1
[M+Na-2H]- 228.93600 141.9
[M]+ 207.96078 140.0
[M]- 207.96188 140.0
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