CID 82655

Propargyl acrylate

Structural Information

Molecular Formula
C6H6O2
SMILES
C=CC(=O)OCC#C
InChI
InChI=1S/C6H6O2/c1-3-5-8-6(7)4-2/h1,4H,2,5H2
InChIKey
WPBNLDNIZUGLJL-UHFFFAOYSA-N
Compound name
prop-2-ynyl prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

1830
Patents

110.03678 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.04406 119.3
[M+Na]+ 133.02600 129.4
[M-H]- 109.02950 119.4
[M+NH4]+ 128.07060 139.8
[M+K]+ 148.99994 128.1
[M+H-H2O]+ 93.034040 109.2
[M+HCOO]- 155.03498 137.6
[M+CH3COO]- 169.05063 177.4
[M+Na-2H]- 131.01145 124.8
[M]+ 110.03623 115.5
[M]- 110.03733 115.5
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