CID 5312826

6-hydroxy-2-hexynoic acid

Structural Information

Molecular Formula

C₆H₈O₃

SMILES

C(CC#CC(=O)O)CO

InChI

InChI=1S/C6H8O3/c7-5-3-1-2-4-6(8)9/h7H,1,3,5H2,(H,8,9)

InChIKey

FMIGBDLVHMCZSR-UHFFFAOYSA-N

Compound name

6-hydroxyhex-2-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 128.04735 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]+	129.05463	125.8
[M+Na]+	151.03657	134.9
[M-H]-	127.04007	123.3
[M+NH4]+	146.08117	144.5
[M+K]+	167.01051	133.1
[M+H-H2O]+	111.04461	115.9
[M+HCOO]-	173.04555	141.4
[M+CH3COO]-	187.06120	174.6
[M+Na-2H]-	149.02202	130.1
[M]+	128.04680	120.4
[M]-	128.04790	120.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe