CID 108296

1,2-dichloro-4-(1-chloroethyl)benzene

Structural Information

Molecular Formula
C8H7Cl3
SMILES
CC(C1=CC(=C(C=C1)Cl)Cl)Cl
InChI
InChI=1S/C8H7Cl3/c1-5(9)6-2-3-7(10)8(11)4-6/h2-5H,1H3
InChIKey
RFVRMZZXXWUCEA-UHFFFAOYSA-N
Compound name
1,2-dichloro-4-(1-chloroethyl)benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

31
Patents

207.96133 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.968606 136.1
[M+Na]+ 230.950548 146.5
[M-H]- 206.954054 138.3
[M+NH4]+ 225.995153 156.5
[M+K]+ 246.924488 140.9
[M+H-H2O]+ 190.958590 133.5
[M+HCOO]- 252.959531 144.8
[M+CH3COO]- 266.975181 185.8
[M+Na-2H]- 228.935996 140.0
[M]+ 207.96078142 138.7
[M]- 207.96187858 138.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe