CID 6447008

Octahydro-2-(1,3-benzodioxol-5-ylmethylene)-1(2h)-naphthalenone

Structural Information

Molecular Formula
C18H20O3
SMILES
C1CCC2C(C1)CC/C(=C\C3=CC4=C(C=C3)OCO4)/C2=O
InChI
InChI=1S/C18H20O3/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/h5,8-10,13,15H,1-4,6-7,11H2/b14-9+
InChIKey
VSWCCPRVWCTGOE-NTEUORMPSA-N
Compound name
(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.14124 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.14852 164.4
[M+Na]+ 307.13046 169.4
[M-H]- 283.13396 172.7
[M+NH4]+ 302.17506 180.9
[M+K]+ 323.10440 166.7
[M+H-H2O]+ 267.13850 157.6
[M+HCOO]- 329.13944 178.1
[M+CH3COO]- 343.15509 175.1
[M+Na-2H]- 305.11591 166.7
[M]+ 284.14069 159.6
[M]- 284.14179 159.6
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.