CID 64533771

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

Structural Information

Molecular Formula
C7H8O3
SMILES
C1CC(OC1)C#CC(=O)O
InChI
InChI=1S/C7H8O3/c8-7(9)4-3-6-2-1-5-10-6/h6H,1-2,5H2,(H,8,9)
InChIKey
LNTJEHUZWUUSPW-UHFFFAOYSA-N
Compound name
3-(oxolan-2-yl)prop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

140.04735 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.054626 127.8
[M+Na]+ 163.036568 136.7
[M-H]- 139.040074 128.9
[M+NH4]+ 158.081173 146.6
[M+K]+ 179.010508 134.8
[M+H-H2O]+ 123.044610 116.8
[M+HCOO]- 185.045551 143.0
[M+CH3COO]- 199.061201 176.1
[M+Na-2H]- 161.022016 131.6
[M]+ 140.04680142 120.6
[M]- 140.04789858 120.6
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