CID 107664

Indenestrol

Structural Information

Molecular Formula
C18H18O2
SMILES
CCC1=C(C(C2=C1C=CC(=C2)O)C)C3=CC=C(C=C3)O
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/h4-11,19-20H,3H2,1-2H3
InChIKey
BBOUFHMHCBZYJJ-UHFFFAOYSA-N
Compound name
1-ethyl-2-(4-hydroxyphenyl)-3-methyl-3H-inden-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

23
References

19
Patents

266.13068 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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