CID 19901204

1-propanone, 1-[2-methyl-5-(1-methylethyl)phenyl]-

Structural Information

Molecular Formula
C13H18O
SMILES
CCC(=O)C1=C(C=CC(=C1)C(C)C)C
InChI
InChI=1S/C13H18O/c1-5-13(14)12-8-11(9(2)3)7-6-10(12)4/h6-9H,5H2,1-4H3
InChIKey
ITZRSUKOUHROOX-UHFFFAOYSA-N
Compound name
1-(2-methyl-5-propan-2-ylphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

190.13577 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.143046 142.5
[M+Na]+ 213.124988 150.0
[M-H]- 189.128494 146.4
[M+NH4]+ 208.169593 162.7
[M+K]+ 229.098928 148.1
[M+H-H2O]+ 173.133030 137.0
[M+HCOO]- 235.133971 164.3
[M+CH3COO]- 249.149621 188.6
[M+Na-2H]- 211.110436 144.9
[M]+ 190.13522142 144.2
[M]- 190.13631858 144.2
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