CID 42607316

Iso-1,2-heptadecanediol

Structural Information

Molecular Formula
C17H36O2
SMILES
CCCCCCCCCCCCCCC(C)(CO)O
InChI
InChI=1S/C17H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(2,19)16-18/h18-19H,3-16H2,1-2H3
InChIKey
BGKYMSPWHCZNLU-UHFFFAOYSA-N
Compound name
2-methylhexadecane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

272.27155 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.278826 176.5
[M+Na]+ 295.260768 178.7
[M-H]- 271.264274 172.1
[M+NH4]+ 290.305373 191.7
[M+K]+ 311.234708 175.1
[M+H-H2O]+ 255.268810 170.8
[M+HCOO]- 317.269751 192.5
[M+CH3COO]- 331.285401 199.4
[M+Na-2H]- 293.246216 177.3
[M]+ 272.27100142 180.5
[M]- 272.27209858 180.5
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

patents stripe