CID 20497

1,2,3-butanetriol

Structural Information

Molecular Formula

C₄H₁₀O₃

SMILES

CC(C(CO)O)O

InChI

InChI=1S/C4H10O3/c1-3(6)4(7)2-5/h3-7H,2H2,1H3

InChIKey

YAXKTBLXMTYWDQ-UHFFFAOYSA-N

Compound name

butane-1,2,3-triol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 13372
Patents: 106.062996 Da
Monoisotopic Mass: -1.3
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]+	107.07027	121.7
[M+Na]+	129.05221	127.9
[M-H]-	105.05572	118.1
[M+NH4]+	124.09682	142.5
[M+K]+	145.02615	127.8
[M+H-H2O]+	89.060256	117.9
[M+HCOO]-	151.06120	140.3
[M+CH3COO]-	165.07685	160.9
[M+Na-2H]-	127.03766	125.5
[M]+	106.06245	119.4
[M]-	106.06354	119.4

Literature stripe

literature stripe

Patent stripe

patents stripe