CID 24219

3-methylpentane-1,3,5-triol

Structural Information

Molecular Formula

C₆H₁₄O₃

SMILES

CC(CCO)(CCO)O

InChI

InChI=1S/C6H14O3/c1-6(9,2-4-7)3-5-8/h7-9H,2-5H2,1H3

InChIKey

AHHQDHCTHYTBSV-UHFFFAOYSA-N

Compound name

3-methylpentane-1,3,5-triol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3847
Patents: 134.0943 Da
Monoisotopic Mass: -0.9
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]+	135.101576	130.2
[M+Na]+	157.083518	136.5
[M-H]-	133.087024	126.4
[M+NH4]+	152.128123	150.1
[M+K]+	173.057458	135.2
[M+H-H2O]+	117.091560	126.6
[M+HCOO]-	179.092501	148.5
[M+CH3COO]-	193.108151	165.5
[M+Na-2H]-	155.068966	136.3
[M]+	134.09375142	129.5
[M]-	134.09484858	129.5

Literature stripe

literature stripe

Patent stripe

patents stripe