CID 271893

1-(2-chloroethyl)-2-methylbenzene

Structural Information

Molecular Formula
C9H11Cl
SMILES
CC1=CC=CC=C1CCCl
InChI
InChI=1S/C9H11Cl/c1-8-4-2-3-5-9(8)6-7-10/h2-5H,6-7H2,1H3
InChIKey
IPQIQERVBHGGCH-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

154.05493 Da
Monoisotopic Mass

3.6
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

No literature data available for this compound.

Patent stripe

patents stripe