CID 85279741

1,3,7-octanetriol

Structural Information

Molecular Formula
C8H18O3
SMILES
CC(CCCC(CCO)O)O
InChI
InChI=1S/C8H18O3/c1-7(10)3-2-4-8(11)5-6-9/h7-11H,2-6H2,1H3
InChIKey
NGACGNKKNNNNHK-UHFFFAOYSA-N
Compound name
octane-1,3,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

162.1256 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.13288 140.1
[M+Na]+ 185.11482 144.7
[M-H]- 161.11832 135.8
[M+NH4]+ 180.15942 158.7
[M+K]+ 201.08876 143.5
[M+H-H2O]+ 145.12286 135.6
[M+HCOO]- 207.12380 157.4
[M+CH3COO]- 221.13945 173.0
[M+Na-2H]- 183.10027 141.8
[M]+ 162.12505 139.4
[M]- 162.12615 139.4
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