CID 287934

3-(prop-2-yn-1-yloxy)propanoic acid

Structural Information

Molecular Formula
C6H8O3
SMILES
C#CCOCCC(=O)O
InChI
InChI=1S/C6H8O3/c1-2-4-9-5-3-6(7)8/h1H,3-5H2,(H,7,8)
InChIKey
GMFDYXLFHSFUHE-UHFFFAOYSA-N
Compound name
3-prop-2-ynoxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

141
Patents

128.04735 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.054626 123.3
[M+Na]+ 151.036568 132.6
[M-H]- 127.040074 122.0
[M+NH4]+ 146.081173 142.4
[M+K]+ 167.010508 131.6
[M+H-H2O]+ 111.044610 113.1
[M+HCOO]- 173.045551 140.3
[M+CH3COO]- 187.061201 178.1
[M+Na-2H]- 149.022016 128.3
[M]+ 128.04680142 119.8
[M]- 128.04789858 119.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe