CID 102654

4-(2-hydroxypropoxy)but-2-yn-1-ol

Structural Information

Molecular Formula

C₇H₁₂O₃

SMILES

CC(COCC#CCO)O

InChI

InChI=1S/C7H12O3/c1-7(9)6-10-5-3-2-4-8/h7-9H,4-6H2,1H3

InChIKey

GFDLMAQAFYECMB-UHFFFAOYSA-N

Compound name

4-(2-hydroxypropoxy)but-2-yn-1-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 145
Patents: 144.07864 Da
Monoisotopic Mass: -0.8
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]+	145.08592	129.2
[M+Na]+	167.06786	138.0
[M+NH4]+	162.11246	132.4
[M+K]+	183.04180	131.0
[M-H]-	143.07136	119.3
[M+Na-2H]-	165.05331	128.9
[M]+	144.07809	126.5
[M]-	144.07919	126.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe