CID 13971964

2-(prop-2-yn-1-yloxy)acetic acid

Structural Information

Molecular Formula
C5H6O3
SMILES
C#CCOCC(=O)O
InChI
InChI=1S/C5H6O3/c1-2-3-8-4-5(6)7/h1H,3-4H2,(H,6,7)
InChIKey
DZQBMVUCILXGLV-UHFFFAOYSA-N
Compound name
2-prop-2-ynoxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

107
Patents

114.03169 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.038966 119.3
[M+Na]+ 137.020908 129.0
[M-H]- 113.024414 118.1
[M+NH4]+ 132.065513 138.9
[M+K]+ 152.994848 128.2
[M+H-H2O]+ 97.028950 109.3
[M+HCOO]- 159.029891 136.5
[M+CH3COO]- 173.045541 175.4
[M+Na-2H]- 135.006356 124.7
[M]+ 114.03114142 115.4
[M]- 114.03223858 115.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe