CID 73843

4-ethylbenzyl chloride

Structural Information

Molecular Formula
C9H11Cl
SMILES
CCC1=CC=C(C=C1)CCl
InChI
InChI=1S/C9H11Cl/c1-2-8-3-5-9(7-10)6-4-8/h3-6H,2,7H2,1H3
InChIKey
DUBCVXSYZVTCOC-UHFFFAOYSA-N
Compound name
1-(chloromethyl)-4-ethylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

917
Patents

154.05493 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.062206 129.1
[M+Na]+ 177.044148 138.3
[M-H]- 153.047654 132.8
[M+NH4]+ 172.088753 151.5
[M+K]+ 193.018088 134.5
[M+H-H2O]+ 137.052190 124.8
[M+HCOO]- 199.053131 149.1
[M+CH3COO]- 213.068781 176.5
[M+Na-2H]- 175.029596 136.4
[M]+ 154.05438142 131.3
[M]- 154.05547858 131.3
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