CID 66285

3,3-diethoxypropyne

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

CCOC(C#C)OCC

InChI

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

InChIKey

RGUXEWWHSQGVRZ-UHFFFAOYSA-N

Compound name

3,3-diethoxyprop-1-yne

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 1318
Patents: 128.08372 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]+	129.090996	123.6
[M+Na]+	151.072938	132.8
[M-H]-	127.076444	123.5
[M+NH4]+	146.117543	143.6
[M+K]+	167.046878	132.4
[M+H-H2O]+	111.080980	113.3
[M+HCOO]-	173.081921	141.3
[M+CH3COO]-	187.097571	182.4
[M+Na-2H]-	149.058386	128.8
[M]+	128.08317142	121.5
[M]-	128.08426858	121.5

Literature stripe

literature stripe

Patent stripe

patents stripe