CID 118753154

Chembl3526791

Structural Information

Molecular Formula
C14H18O3
SMILES
CC1CC2=C(C1=O)C(=C(C(=C2)C)C(CO)O)C
InChI
InChI=1S/C14H18O3/c1-7-4-10-5-8(2)14(17)13(10)9(3)12(7)11(16)6-15/h4,8,11,15-16H,5-6H2,1-3H3
InChIKey
UTDLXJRQBALGDK-UHFFFAOYSA-N
Compound name
6-(1,2-dihydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

234.1256 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.13288 152.4
[M+Na]+ 257.11482 161.5
[M-H]- 233.11832 155.1
[M+NH4]+ 252.15942 172.8
[M+K]+ 273.08876 157.8
[M+H-H2O]+ 217.12286 148.2
[M+HCOO]- 279.12380 171.2
[M+CH3COO]- 293.13945 191.2
[M+Na-2H]- 255.10027 152.4
[M]+ 234.12505 153.4
[M]- 234.12615 153.4
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

No patent data available for this compound.