CID 3018356

3-methylpentane-1,2,5-triol

Structural Information

Molecular Formula

C₆H₁₄O₃

SMILES

CC(CCO)C(CO)O

InChI

InChI=1S/C6H14O3/c1-5(2-3-7)6(9)4-8/h5-9H,2-4H2,1H3

InChIKey

XCUKPLKWHIBYLO-UHFFFAOYSA-N

Compound name

3-methylpentane-1,2,5-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 134.0943 Da
Monoisotopic Mass: -0.6
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	130.9
[M+Na]+	157.083518	136.4
[M-H]-	133.087024	127.0
[M+NH4]+	152.128123	150.7
[M+K]+	173.057458	135.7
[M+H-H2O]+	117.091560	126.8
[M+HCOO]-	179.092501	148.9
[M+CH3COO]-	193.108151	167.0
[M+Na-2H]-	155.068966	133.7
[M]+	134.09375142	129.4
[M]-	134.09484858	129.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe