CID 534114

Methyl but-3-ynoate

Structural Information

Molecular Formula
C5H6O2
SMILES
COC(=O)CC#C
InChI
InChI=1S/C5H6O2/c1-3-4-5(6)7-2/h1H,4H2,2H3
InChIKey
JGEGAAGXXWDCOJ-UHFFFAOYSA-N
Compound name
methyl but-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

124
Patents

98.03678 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 99.044056 117.0
[M+Na]+ 121.02600 127.7
[M+NH4]+ 116.07060 121.5
[M+K]+ 136.99994 120.1
[M-H]- 97.029504 108.5
[M+Na-2H]- 119.01145 118.7
[M]+ 98.036231 115.1
[M]- 98.037329 115.1
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