CID 95421

1,12-octadecanediol

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5500
Patents

286.28717 Da
Monoisotopic Mass

7.0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.