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]+ 137.02332 126.4
[M+Na]+ 159.00526 137.2
[M-H]- 135.00876 128.1
[M+NH4]+ 154.04986 145.5
[M+K]+ 174.97920 135.1
[M+H-H2O]+ 119.01330 115.3
[M+HCOO]- 181.01424 144.2
[M+CH3COO]- 195.02989 175.4
[M+Na-2H]- 156.99071 131.7
[M]+ 136.01549 121.8
[M]- 136.01659 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