CID 5273611

13-(1,3-benzodioxol-5-yl)tridecan-2-one

Structural Information

Molecular Formula
C20H30O3
SMILES
CC(=O)CCCCCCCCCCCC1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C20H30O3/c1-17(21)11-9-7-5-3-2-4-6-8-10-12-18-13-14-19-20(15-18)23-16-22-19/h13-15H,2-12,16H2,1H3
InChIKey
SHXLJAPDWWEDBK-UHFFFAOYSA-N
Compound name
13-(1,3-benzodioxol-5-yl)tridecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.21948 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.22676 183.3
[M+Na]+ 341.20870 187.3
[M-H]- 317.21220 187.2
[M+NH4]+ 336.25330 197.8
[M+K]+ 357.18264 185.4
[M+H-H2O]+ 301.21674 176.4
[M+HCOO]- 363.21768 201.2
[M+CH3COO]- 377.23333 209.3
[M+Na-2H]- 339.19415 184.8
[M]+ 318.21893 189.6
[M]- 318.22003 189.6
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

No patent data available for this compound.