CID 10898684

Methyl prop-2-ynyl carbonate

Structural Information

Molecular Formula
C5H6O3
SMILES
COC(=O)OCC#C
InChI
InChI=1S/C5H6O3/c1-3-4-8-5(6)7-2/h1H,4H2,2H3
InChIKey
AUUBCQYRIBDKHO-UHFFFAOYSA-N
Compound name
methyl prop-2-ynyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

742
Patents

114.03169 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.03897 117.9
[M+Na]+ 137.02091 128.2
[M-H]- 113.02441 118.2
[M+NH4]+ 132.06551 138.4
[M+K]+ 152.99485 128.2
[M+H-H2O]+ 97.028950 107.8
[M+HCOO]- 159.02989 136.6
[M+CH3COO]- 173.04554 176.7
[M+Na-2H]- 135.00636 124.0
[M]+ 114.03114 115.7
[M]- 114.03224 115.7
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