CID 50990612

4-(prop-2-yn-1-yl)oxan-4-ol

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

C#CCC1(CCOCC1)O

InChI

InChI=1S/C8H12O2/c1-2-3-8(9)4-6-10-7-5-8/h1,9H,3-7H2

InChIKey

IHPXIGYAZFZPPH-UHFFFAOYSA-N

Compound name

4-prop-2-ynyloxan-4-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 140.08372 Da
Monoisotopic Mass: 0.3
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]+	141.09100	126.9
[M+Na]+	163.07294	135.7
[M-H]-	139.07644	128.4
[M+NH4]+	158.11754	146.2
[M+K]+	179.04688	133.1
[M+H-H2O]+	123.08098	116.8
[M+HCOO]-	185.08192	140.7
[M+CH3COO]-	199.09757	178.1
[M+Na-2H]-	161.05839	133.9
[M]+	140.08317	118.9
[M]-	140.08427	118.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe