CID 61234

3-(hydroxymethyl)pentane-2,4-diol

Structural Information

Molecular Formula

C₆H₁₄O₃

SMILES

CC(C(CO)C(C)O)O

InChI

InChI=1S/C6H14O3/c1-4(8)6(3-7)5(2)9/h4-9H,3H2,1-2H3

InChIKey

WPTUDAOQIXOMIQ-UHFFFAOYSA-N

Compound name

3-(hydroxymethyl)pentane-2,4-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 1162
Patents: 134.0943 Da
Monoisotopic Mass: -0.7
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]+	135.10158	131.1
[M+Na]+	157.08352	136.3
[M-H]-	133.08702	127.2
[M+NH4]+	152.12812	150.7
[M+K]+	173.05746	136.1
[M+H-H2O]+	117.09156	127.1
[M+HCOO]-	179.09250	148.0
[M+CH3COO]-	193.10815	168.0
[M+Na-2H]-	155.06897	132.6
[M]+	134.09375	128.9
[M]-	134.09485	128.9

Literature stripe

literature stripe

Patent stripe

patents stripe