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]+ 109.028402 133.3
[M+Na]+ 131.010344 143.7
[M-H]- 107.013850 134.7
[M+NH4]+ 126.054949 148.4
[M+K]+ 146.984284 141.7
[M+H-H2O]+ 91.018386 120.6
[M+HCOO]- 153.019327 143.7
[M+CH3COO]- 167.034977 199.3
[M+Na-2H]- 128.995792 136.2
[M]+ 108.02057742 126.3
[M]- 108.02167458 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

literature stripe

Patent stripe

patents stripe