CID 19373374

121318-21-6

Structural Information

Molecular Formula

C₆H₈O₃

SMILES

C#CCCOCC(=O)O

InChI

InChI=1S/C6H8O3/c1-2-3-4-9-5-6(7)8/h1H,3-5H2,(H,7,8)

InChIKey

CSCYIHSLRZZOIB-UHFFFAOYSA-N

Compound name

2-but-3-ynoxyacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 128.04735 Da
Monoisotopic Mass: 0.2
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]+	129.05463	123.3
[M+Na]+	151.03657	132.6
[M-H]-	127.04007	122.0
[M+NH4]+	146.08117	142.4
[M+K]+	167.01051	131.6
[M+H-H2O]+	111.04461	113.1
[M+HCOO]-	173.04555	140.3
[M+CH3COO]-	187.06120	178.1
[M+Na-2H]-	149.02202	128.3
[M]+	128.04680	119.8
[M]-	128.04790	119.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe