CID 17606574

5-(3-methylphenyl)cyclohexane-1,3-dione

Structural Information

Molecular Formula
C13H14O2
SMILES
CC1=CC(=CC=C1)C2CC(=O)CC(=O)C2
InChI
InChI=1S/C13H14O2/c1-9-3-2-4-10(5-9)11-6-12(14)8-13(15)7-11/h2-5,11H,6-8H2,1H3
InChIKey
PNVNVCYTGLOTGK-UHFFFAOYSA-N
Compound name
5-(3-methylphenyl)cyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

202.09938 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.106656 142.3
[M+Na]+ 225.088598 149.7
[M-H]- 201.092104 149.1
[M+NH4]+ 220.133203 161.6
[M+K]+ 241.062538 146.7
[M+H-H2O]+ 185.096640 135.9
[M+HCOO]- 247.097581 163.6
[M+CH3COO]- 261.113231 185.8
[M+Na-2H]- 223.074046 146.0
[M]+ 202.09883142 139.5
[M]- 202.09992858 139.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe