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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	235.132876	152.4
[M+Na]+	257.114818	161.5
[M-H]-	233.118324	155.1
[M+NH4]+	252.159423	172.8
[M+K]+	273.088758	157.8
[M+H-H2O]+	217.122860	148.2
[M+HCOO]-	279.123801	171.2
[M+CH3COO]-	293.139451	191.2
[M+Na-2H]-	255.100266	152.4
[M]+	234.12505142	153.4
[M]-	234.12614858	153.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.