CID 70993

Ethanone, 1-(2-methyl-5-(1-methylethyl)phenyl)-

Structural Information

Molecular Formula
C12H16O
SMILES
CC1=C(C=C(C=C1)C(C)C)C(=O)C
InChI
InChI=1S/C12H16O/c1-8(2)11-6-5-9(3)12(7-11)10(4)13/h5-8H,1-4H3
InChIKey
LVNVQCXLRILPCM-UHFFFAOYSA-N
Compound name
1-(2-methyl-5-propan-2-ylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

201
Patents

176.12012 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.12740 137.7
[M+Na]+ 199.10934 145.6
[M-H]- 175.11284 141.8
[M+NH4]+ 194.15394 158.5
[M+K]+ 215.08328 144.0
[M+H-H2O]+ 159.11738 132.5
[M+HCOO]- 221.11832 159.8
[M+CH3COO]- 235.13397 185.6
[M+Na-2H]- 197.09479 140.7
[M]+ 176.11957 139.1
[M]- 176.12067 139.1
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