CID 136426

1-chloro-3-ethylbenzene

Structural Information

Molecular Formula
C8H9Cl
SMILES
CCC1=CC(=CC=C1)Cl
InChI
InChI=1S/C8H9Cl/c1-2-7-4-3-5-8(9)6-7/h3-6H,2H2,1H3
InChIKey
LOXUEGMPESDGBQ-UHFFFAOYSA-N
Compound name
1-chloro-3-ethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2417
Patents

140.03928 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.04656 124.3
[M+Na]+ 163.02850 134.0
[M-H]- 139.03200 128.2
[M+NH4]+ 158.07310 147.3
[M+K]+ 179.00244 130.4
[M+H-H2O]+ 123.03654 120.2
[M+HCOO]- 185.03748 144.7
[M+CH3COO]- 199.05313 173.5
[M+Na-2H]- 161.01395 132.2
[M]+ 140.03873 126.2
[M]- 140.03983 126.2
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