CID 6447021

Decahydro-2-(1,3-benzodioxol-5-ylmethylene)-1-naphthalenol

Structural Information

Molecular Formula
C18H22O3
SMILES
C1CCC2C(C1)CC/C(=C\C3=CC4=C(C=C3)OCO4)/C2O
InChI
InChI=1S/C18H22O3/c19-18-14(7-6-13-3-1-2-4-15(13)18)9-12-5-8-16-17(10-12)21-11-20-16/h5,8-10,13,15,18-19H,1-4,6-7,11H2/b14-9+
InChIKey
GPYNWEJTVKZMSU-NTEUORMPSA-N
Compound name
(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.1569 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.16418 165.6
[M+Na]+ 309.14612 169.8
[M-H]- 285.14962 172.4
[M+NH4]+ 304.19072 181.3
[M+K]+ 325.12006 166.9
[M+H-H2O]+ 269.15416 159.0
[M+HCOO]- 331.15510 177.6
[M+CH3COO]- 345.17075 175.5
[M+Na-2H]- 307.13157 167.6
[M]+ 286.15635 159.7
[M]- 286.15745 159.7
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.