CID 262

2,3-butanediol

Structural Information

Molecular Formula

C₄H₁₀O₂

SMILES

CC(C(C)O)O

InChI

InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3

InChIKey

OWBTYPJTUOEWEK-UHFFFAOYSA-N

Compound name

butane-2,3-diol

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 743
References: 93487
Patents: 90.06808 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]+	91.075356	117.9
[M+Na]+	113.05730	124.7
[M-H]-	89.060804	115.8
[M+NH4]+	108.10190	140.2
[M+K]+	129.03124	125.0
[M+H-H2O]+	73.065340	114.3
[M+HCOO]-	135.06628	137.8
[M+CH3COO]-	149.08193	161.4
[M+Na-2H]-	111.04275	122.4
[M]+	90.067531	116.1
[M]-	90.068629	116.1

Literature stripe

literature stripe

Patent stripe

patents stripe