CID 53429810

1,3-dichloro-5-(2-chloroethyl)benzene

Structural Information

Molecular Formula
C8H7Cl3
SMILES
C1=C(C=C(C=C1Cl)Cl)CCCl
InChI
InChI=1S/C8H7Cl3/c9-2-1-6-3-7(10)5-8(11)4-6/h3-5H,1-2H2
InChIKey
RGVBVFDMCNQWMO-UHFFFAOYSA-N
Compound name
1,3-dichloro-5-(2-chloroethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.96133 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.968606 137.0
[M+Na]+ 230.950548 147.6
[M-H]- 206.954054 138.9
[M+NH4]+ 225.995153 157.4
[M+K]+ 246.924488 141.5
[M+H-H2O]+ 190.958590 134.1
[M+HCOO]- 252.959531 146.5
[M+CH3COO]- 266.975181 185.1
[M+Na-2H]- 228.935996 141.9
[M]+ 207.96078142 140.0
[M]- 207.96187858 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

No patent data available for this compound.