CID 25229601

Icosane-1,3-diol

Structural Information

Molecular Formula
C20H42O2
SMILES
CCCCCCCCCCCCCCCCCC(CCO)O
InChI
InChI=1S/C20H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)18-19-21/h20-22H,2-19H2,1H3
InChIKey
KBDJQCXWTFRFHA-UHFFFAOYSA-N
Compound name
icosane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

314.31848 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.32576 190.1
[M+Na]+ 337.30770 190.4
[M-H]- 313.31120 184.9
[M+NH4]+ 332.35230 203.5
[M+K]+ 353.28164 186.0
[M+H-H2O]+ 297.31574 183.3
[M+HCOO]- 359.31668 205.7
[M+CH3COO]- 373.33233 208.6
[M+Na-2H]- 335.29315 187.3
[M]+ 314.31793 195.1
[M]- 314.31903 195.1
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

patents stripe