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

126
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 139.0
[M+Na]+ 199.10934 145.9
[M-H]- 175.11284 142.7
[M+NH4]+ 194.15394 159.4
[M+K]+ 215.08328 144.2
[M+H-H2O]+ 159.11738 133.4
[M+HCOO]- 221.11832 161.1
[M+CH3COO]- 235.13397 184.4
[M+Na-2H]- 197.09479 142.6
[M]+ 176.11957 139.9
[M]- 176.12067 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