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

29
Patents

154.05493 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.06221 129.1
[M+Na]+ 177.04415 138.3
[M-H]- 153.04765 132.8
[M+NH4]+ 172.08875 151.5
[M+K]+ 193.01809 134.5
[M+H-H2O]+ 137.05219 124.8
[M+HCOO]- 199.05313 149.1
[M+CH3COO]- 213.06878 176.5
[M+Na-2H]- 175.02960 136.4
[M]+ 154.05438 131.3
[M]- 154.05548 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