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]+ 211.088426 144.4
[M+Na]+ 233.070368 153.3
[M-H]- 209.073874 148.1
[M+NH4]+ 228.114973 164.6
[M+K]+ 249.044308 149.0
[M+H-H2O]+ 193.078410 139.7
[M+HCOO]- 255.079351 162.9
[M+CH3COO]- 269.095001 188.5
[M+Na-2H]- 231.055816 148.0
[M]+ 210.08060142 148.3
[M]- 210.08169858 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.