CID 114716

Indenestrol b

Structural Information

Molecular Formula

C₁₈H₁₈O₂

SMILES

CCC1C2=C(C=C(C=C2)O)C(=C1C3=CC=C(C=C3)O)C

InChI

InChI=1S/C18H18O2/c1-3-15-16-9-8-14(20)10-17(16)11(2)18(15)12-4-6-13(19)7-5-12/h4-10,15,19-20H,3H2,1-2H3

InChIKey

HJVFIQKBLPQQDY-UHFFFAOYSA-N

Compound name

1-ethyl-2-(4-hydroxyphenyl)-3-methyl-1H-inden-5-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 5
Patents: 266.13068 Da
Monoisotopic Mass: 4.0
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]+	267.137956	161.5
[M+Na]+	289.119898	171.4
[M-H]-	265.123404	167.7
[M+NH4]+	284.164503	180.4
[M+K]+	305.093838	165.5
[M+H-H2O]+	249.127940	155.5
[M+HCOO]-	311.128881	182.5
[M+CH3COO]-	325.144531	174.1
[M+Na-2H]-	287.105346	163.5
[M]+	266.13013142	162.7
[M]-	266.13122858	162.7

Literature stripe

literature stripe

Patent stripe

patents stripe