CID 21149544

Schembl9945912

Structural Information

Molecular Formula
C12H16O
SMILES
CC1=C(C=CC=C1C(=O)C)C(C)C
InChI
InChI=1S/C12H16O/c1-8(2)11-6-5-7-12(9(11)3)10(4)13/h5-8H,1-4H3
InChIKey
JLLXEKLLHLQJGA-UHFFFAOYSA-N
Compound name
1-(2-methyl-3-propan-2-ylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

176.12012 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.127396 137.7
[M+Na]+ 199.109338 145.6
[M-H]- 175.112844 141.8
[M+NH4]+ 194.153943 158.5
[M+K]+ 215.083278 144.0
[M+H-H2O]+ 159.117380 132.5
[M+HCOO]- 221.118321 159.8
[M+CH3COO]- 235.133971 185.6
[M+Na-2H]- 197.094786 140.7
[M]+ 176.11957142 139.1
[M]- 176.12066858 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

No literature data available for this compound.

Patent stripe

patents stripe