CID 3760432

2-chloro-1-(2,5-diethylphenyl)ethan-1-one

Structural Information

Molecular Formula
C12H15ClO
SMILES
CCC1=CC(=C(C=C1)CC)C(=O)CCl
InChI
InChI=1S/C12H15ClO/c1-3-9-5-6-10(4-2)11(7-9)12(14)8-13/h5-7H,3-4,8H2,1-2H3
InChIKey
LJMGDBWVAJPKIE-UHFFFAOYSA-N
Compound name
2-chloro-1-(2,5-diethylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.08115 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.08843 144.4
[M+Na]+ 233.07037 153.3
[M-H]- 209.07387 148.1
[M+NH4]+ 228.11497 164.6
[M+K]+ 249.04431 149.0
[M+H-H2O]+ 193.07841 139.7
[M+HCOO]- 255.07935 162.9
[M+CH3COO]- 269.09500 188.5
[M+Na-2H]- 231.05582 148.0
[M]+ 210.08060 148.3
[M]- 210.08170 148.3
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

No patent data available for this compound.