CID 3017957

4-propoxy-2-butyn-1-ol

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

CCCOCC#CCO

InChI

InChI=1S/C7H12O2/c1-2-6-9-7-4-3-5-8/h8H,2,5-7H2,1H3

InChIKey

HCWMOGDFRDCBQN-UHFFFAOYSA-N

Compound name

4-propoxybut-2-yn-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 128.08372 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]+	129.090996	124.8
[M+Na]+	151.072938	133.9
[M-H]-	127.076444	123.4
[M+NH4]+	146.117543	144.3
[M+K]+	167.046878	132.4
[M+H-H2O]+	111.080980	114.7
[M+HCOO]-	173.081921	142.0
[M+CH3COO]-	187.097571	178.0
[M+Na-2H]-	149.058386	130.6
[M]+	128.08317142	121.4
[M]-	128.08426858	121.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe