CID 98037

1,2-hexadecanediol

Structural Information

Molecular Formula
C16H34O2
SMILES
CCCCCCCCCCCCCCC(CO)O
InChI
InChI=1S/C16H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17/h16-18H,2-15H2,1H3
InChIKey
BTOOAFQCTJZDRC-UHFFFAOYSA-N
Compound name
hexadecane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

18
References

5093
Patents

258.2559 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.26318 172.4
[M+Na]+ 281.24512 174.4
[M-H]- 257.24862 168.0
[M+NH4]+ 276.28972 188.1
[M+K]+ 297.21906 171.1
[M+H-H2O]+ 241.25316 166.4
[M+HCOO]- 303.25410 189.4
[M+CH3COO]- 317.26975 196.7
[M+Na-2H]- 279.23057 171.8
[M]+ 258.25535 175.9
[M]- 258.25645 175.9
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