CID 199543

Propiolic acid, 2-propynyl ester

Structural Information

Molecular Formula
C6H4O2
SMILES
C#CCOC(=O)C#C
InChI
InChI=1S/C6H4O2/c1-3-5-8-6(7)4-2/h1-2H,5H2
InChIKey
SNGMABFTOTYJGX-UHFFFAOYSA-N
Compound name
prop-2-ynyl prop-2-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

38
Patents

108.021126 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 109.02840 133.3
[M+Na]+ 131.01034 143.7
[M-H]- 107.01385 134.7
[M+NH4]+ 126.05495 148.4
[M+K]+ 146.98428 141.7
[M+H-H2O]+ 91.018386 120.6
[M+HCOO]- 153.01933 143.7
[M+CH3COO]- 167.03498 199.3
[M+Na-2H]- 128.99579 136.2
[M]+ 108.02058 126.3
[M]- 108.02167 126.3
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

No patent data available for this compound.