CID 86054321

Schembl23607914

Structural Information

Molecular Formula

C₈H₁₈O₃

SMILES

CC(CCC(C(C)(C)O)O)O

InChI

InChI=1S/C8H18O3/c1-6(9)4-5-7(10)8(2,3)11/h6-7,9-11H,4-5H2,1-3H3

InChIKey

SCZRZZVIOOZRAF-UHFFFAOYSA-N

Compound name

2-methylheptane-2,3,6-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 162.1256 Da
Monoisotopic Mass: 0.0
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	139.2
[M+Na]+	185.114818	144.2
[M-H]-	161.118324	135.2
[M+NH4]+	180.159423	157.9
[M+K]+	201.088758	143.5
[M+H-H2O]+	145.122860	135.5
[M+HCOO]-	207.123801	154.9
[M+CH3COO]-	221.139451	173.4
[M+Na-2H]-	183.100266	141.7
[M]+	162.12505142	138.0
[M]-	162.12614858	138.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe