CID 9855605

1-chloro-3-(1-chloroethyl)benzene

Structural Information

Molecular Formula
C8H8Cl2
SMILES
CC(C1=CC(=CC=C1)Cl)Cl
InChI
InChI=1S/C8H8Cl2/c1-6(9)7-3-2-4-8(10)5-7/h2-6H,1H3
InChIKey
UEDWCYBNUKGVRI-UHFFFAOYSA-N
Compound name
1-chloro-3-(1-chloroethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

174.0003 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.007576 130.4
[M+Na]+ 196.989518 140.0
[M-H]- 172.993024 133.5
[M+NH4]+ 192.034123 152.1
[M+K]+ 212.963458 135.3
[M+H-H2O]+ 156.997560 127.0
[M+HCOO]- 218.998501 144.6
[M+CH3COO]- 233.014151 179.2
[M+Na-2H]- 194.974966 136.1
[M]+ 173.99975142 132.6
[M]- 174.00084858 132.6
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