CID 3053222

Brn 2975082

Structural Information

Molecular Formula
C15H18O2
SMILES
CC(CO)C1=CC=C(C=C1)C2=CC(=O)CCC2
InChI
InChI=1S/C15H18O2/c1-11(10-16)12-5-7-13(8-6-12)14-3-2-4-15(17)9-14/h5-9,11,16H,2-4,10H2,1H3
InChIKey
RMTOUNTZAKEVRA-UHFFFAOYSA-N
Compound name
3-[4-(1-hydroxypropan-2-yl)phenyl]cyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.13068 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.137956 152.7
[M+Na]+ 253.119898 158.2
[M-H]- 229.123404 157.6
[M+NH4]+ 248.164503 169.8
[M+K]+ 269.093838 154.6
[M+H-H2O]+ 213.127940 145.8
[M+HCOO]- 275.128881 172.0
[M+CH3COO]- 289.144531 189.5
[M+Na-2H]- 251.105346 155.1
[M]+ 230.13013142 149.7
[M]- 230.13122858 149.7
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

No patent data available for this compound.