CID 606945

1-[3-(chloromethyl)-2,4,6-trimethylphenyl]ethanone

Structural Information

Molecular Formula
C12H15ClO
SMILES
CC1=CC(=C(C(=C1CCl)C)C(=O)C)C
InChI
InChI=1S/C12H15ClO/c1-7-5-8(2)12(10(4)14)9(3)11(7)6-13/h5H,6H2,1-4H3
InChIKey
IDTSHTPFUYLXGB-UHFFFAOYSA-N
Compound name
1-[3-(chloromethyl)-2,4,6-trimethylphenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.08115 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.08843 142.1
[M+Na]+ 233.07037 152.9
[M-H]- 209.07387 146.6
[M+NH4]+ 228.11497 163.0
[M+K]+ 249.04431 148.8
[M+H-H2O]+ 193.07841 138.0
[M+HCOO]- 255.07935 160.6
[M+CH3COO]- 269.09500 190.9
[M+Na-2H]- 231.05582 144.5
[M]+ 210.08060 146.8
[M]- 210.08170 146.8
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