CID 213089

25462-41-3

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

CC(CC#C)(CO)CO

InChI

InChI=1S/C7H12O2/c1-3-4-7(2,5-8)6-9/h1,8-9H,4-6H2,2H3

InChIKey

CEIDCILOVCXUFB-UHFFFAOYSA-N

Compound name

2-methyl-2-prop-2-ynylpropane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 128.08372 Da
Monoisotopic Mass: 0.1
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]+	129.09100	129.5
[M+Na]+	151.07294	138.3
[M-H]-	127.07644	127.1
[M+NH4]+	146.11754	148.3
[M+K]+	167.04688	136.5
[M+H-H2O]+	111.08098	120.1
[M+HCOO]-	173.08192	143.9
[M+CH3COO]-	187.09757	177.1
[M+Na-2H]-	149.05839	134.9
[M]+	128.08317	124.0
[M]-	128.08427	124.0

Literature stripe

literature stripe

Patent stripe

patents stripe