CID 231496

(2-chloroethyl)benzene

Structural Information

Molecular Formula
C8H9Cl
SMILES
C1=CC=C(C=C1)CCCl
InChI
InChI=1S/C8H9Cl/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey
MNNZINNZIQVULG-UHFFFAOYSA-N
Compound name
2-chloroethylbenzene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

4
References

6928
Patents

140.03928 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.046556 125.0
[M+Na]+ 163.028498 133.7
[M-H]- 139.032004 128.5
[M+NH4]+ 158.073103 147.6
[M+K]+ 179.002438 130.1
[M+H-H2O]+ 123.036540 120.7
[M+HCOO]- 185.037481 145.4
[M+CH3COO]- 199.053131 172.5
[M+Na-2H]- 161.013946 133.5
[M]+ 140.03873142 126.5
[M]- 140.03982858 126.5
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