CID 13004936

3-methyl-1-(4-methylphenyl)butan-2-one

Structural Information

Molecular Formula
C12H16O
SMILES
CC1=CC=C(C=C1)CC(=O)C(C)C
InChI
InChI=1S/C12H16O/c1-9(2)12(13)8-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3
InChIKey
RUTLCLHEAOPMKT-UHFFFAOYSA-N
Compound name
3-methyl-1-(4-methylphenyl)butan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

125
Patents

176.12012 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.12740 140.0
[M+Na]+ 199.10934 152.7
[M+NH4]+ 194.15394 148.8
[M+K]+ 215.08328 146.2
[M-H]- 175.11284 142.3
[M+Na-2H]- 197.09479 146.6
[M]+ 176.11957 142.5
[M]- 176.12067 142.5
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