CID 13682008

1-(1-chloroethyl)-2-methylbenzene

Structural Information

Molecular Formula
C9H11Cl
SMILES
CC1=CC=CC=C1C(C)Cl
InChI
InChI=1S/C9H11Cl/c1-7-5-3-4-6-9(7)8(2)10/h3-6,8H,1-2H3
InChIKey
FVHALAXAXLCMOY-UHFFFAOYSA-N
Compound name
1-(1-chloroethyl)-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

84
Patents

154.05493 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.06221 129.0
[M+Na]+ 177.04415 137.9
[M-H]- 153.04765 132.8
[M+NH4]+ 172.08875 151.3
[M+K]+ 193.01809 134.6
[M+H-H2O]+ 137.05219 124.8
[M+HCOO]- 199.05313 148.0
[M+CH3COO]- 213.06878 177.3
[M+Na-2H]- 175.02960 135.0
[M]+ 154.05438 130.6
[M]- 154.05548 130.6
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