CID 21264180

3-(furan-3-yl)prop-2-ynoic acid

Structural Information

Molecular Formula
C7H4O3
SMILES
C1=COC=C1C#CC(=O)O
InChI
InChI=1S/C7H4O3/c8-7(9)2-1-6-3-4-10-5-6/h3-5H,(H,8,9)
InChIKey
VKAUDHHUOZHGNU-UHFFFAOYSA-N
Compound name
3-(furan-3-yl)prop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

136.01604 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.023316 126.4
[M+Na]+ 159.005258 137.2
[M-H]- 135.008764 128.1
[M+NH4]+ 154.049863 145.5
[M+K]+ 174.979198 135.1
[M+H-H2O]+ 119.013300 115.3
[M+HCOO]- 181.014241 144.2
[M+CH3COO]- 195.029891 175.4
[M+Na-2H]- 156.990706 131.7
[M]+ 136.01549142 121.8
[M]- 136.01658858 121.8
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