CID 7896

1,3-butanediol

Structural Information

Molecular Formula

C₄H₁₀O₂

SMILES

CC(CCO)O

InChI

InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3

InChIKey

PUPZLCDOIYMWBV-UHFFFAOYSA-N

Compound name

butane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 197
References: 53078
Patents: 90.06808 Da
Monoisotopic Mass: -0.4
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	116.4
[M+Na]+	113.05730	126.0
[M+NH4]+	108.10190	124.1
[M+K]+	129.03124	122.0
[M-H]-	89.060804	114.8
[M+Na-2H]-	111.04275	119.6
[M]+	90.067531	117.0
[M]-	90.068629	117.0

Literature stripe

literature stripe

Patent stripe

patents stripe