CID 104378

1-(2,6-dimethylphenoxy)acetone

Structural Information

Molecular Formula
C11H14O2
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)C
InChI
InChI=1S/C11H14O2/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6H,7H2,1-3H3
InChIKey
XDJULAUHYAJQBU-UHFFFAOYSA-N
Compound name
1-(2,6-dimethylphenoxy)propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

178.09938 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.10666 138.0
[M+Na]+ 201.08860 151.2
[M+NH4]+ 196.13320 146.5
[M+K]+ 217.06254 144.8
[M-H]- 177.09210 140.1
[M+Na-2H]- 199.07405 144.6
[M]+ 178.09883 140.5
[M]- 178.09993 140.5
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