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: 1220
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]+	135.101576	131.1
[M+Na]+	157.083518	136.3
[M-H]-	133.087024	127.2
[M+NH4]+	152.128123	150.7
[M+K]+	173.057458	136.1
[M+H-H2O]+	117.091560	127.1
[M+HCOO]-	179.092501	148.0
[M+CH3COO]-	193.108151	168.0
[M+Na-2H]-	155.068966	132.6
[M]+	134.09375142	128.9
[M]-	134.09484858	128.9

Literature stripe

literature stripe

Patent stripe

patents stripe