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: 28
Patents: 162.1256 Da
Monoisotopic Mass: 0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	163.132876	140.1
[M+Na]+	185.114818	144.7
[M-H]-	161.118324	135.8
[M+NH4]+	180.159423	158.7
[M+K]+	201.088758	143.5
[M+H-H2O]+	145.122860	135.6
[M+HCOO]-	207.123801	157.4
[M+CH3COO]-	221.139451	173.0
[M+Na-2H]-	183.100266	141.8
[M]+	162.12505142	139.4
[M]-	162.12614858	139.4

Literature stripe

literature stripe

Patent stripe

patents stripe