CID 12648

(1-chloroethyl)benzene

Structural Information

Molecular Formula
C8H9Cl
SMILES
CC(C1=CC=CC=C1)Cl
InChI
InChI=1S/C8H9Cl/c1-7(9)8-5-3-2-4-6-8/h2-7H,1H3
InChIKey
GTLWADFFABIGAE-UHFFFAOYSA-N
Compound name
1-chloroethylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

6461
Patents

140.03928 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.04656 125.1
[M+Na]+ 163.02850 133.5
[M-H]- 139.03200 128.7
[M+NH4]+ 158.07310 147.6
[M+K]+ 179.00244 130.4
[M+H-H2O]+ 123.03654 120.8
[M+HCOO]- 185.03748 144.5
[M+CH3COO]- 199.05313 173.2
[M+Na-2H]- 161.01395 132.4
[M]+ 140.03873 126.0
[M]- 140.03983 126.0
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