CID 16224270

1-[3-(2-methylpropyl)phenyl]ethan-1-one

Structural Information

Molecular Formula
C12H16O
SMILES
CC(C)CC1=CC(=CC=C1)C(=O)C
InChI
InChI=1S/C12H16O/c1-9(2)7-11-5-4-6-12(8-11)10(3)13/h4-6,8-9H,7H2,1-3H3
InChIKey
MOZGWLKDRDPIEY-UHFFFAOYSA-N
Compound name
1-[3-(2-methylpropyl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

176.12012 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.127396 139.0
[M+Na]+ 199.109338 145.9
[M-H]- 175.112844 142.7
[M+NH4]+ 194.153943 159.4
[M+K]+ 215.083278 144.2
[M+H-H2O]+ 159.117380 133.4
[M+HCOO]- 221.118321 161.1
[M+CH3COO]- 235.133971 184.4
[M+Na-2H]- 197.094786 142.6
[M]+ 176.11957142 139.9
[M]- 176.12066858 139.9
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