CID 89314

1,2-octadecanediol

Structural Information

Molecular Formula
C18H38O2
SMILES
CCCCCCCCCCCCCCCCC(CO)O
InChI
InChI=1S/C18H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17-19/h18-20H,2-17H2,1H3
InChIKey
XWAMHGPDZOVVND-UHFFFAOYSA-N
Compound name
octadecane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

1742
Patents

286.28717 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.29445 181.3
[M+Na]+ 309.27639 182.4
[M-H]- 285.27989 176.5
[M+NH4]+ 304.32099 195.8
[M+K]+ 325.25033 178.6
[M+H-H2O]+ 269.28443 174.9
[M+HCOO]- 331.28537 197.6
[M+CH3COO]- 345.30102 202.7
[M+Na-2H]- 307.26184 179.6
[M]+ 286.28662 185.5
[M]- 286.28772 185.5
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