CID 109422

Einecs 270-900-8

Structural Information

Molecular Formula
C12H16O3
SMILES
CCC#CCC1(CCCC1=O)C(=O)OC
InChI
InChI=1S/C12H16O3/c1-3-4-5-8-12(11(14)15-2)9-6-7-10(12)13/h3,6-9H2,1-2H3
InChIKey
HYEFLBYVQZARSG-UHFFFAOYSA-N
Compound name
methyl 2-oxo-1-pent-2-ynylcyclopentane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

208.10994 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.117216 147.5
[M+Na]+ 231.099158 157.3
[M-H]- 207.102664 149.8
[M+NH4]+ 226.143763 168.0
[M+K]+ 247.073098 153.0
[M+H-H2O]+ 191.107200 137.1
[M+HCOO]- 253.108141 163.8
[M+CH3COO]- 267.123791 191.2
[M+Na-2H]- 229.084606 149.1
[M]+ 208.10939142 143.3
[M]- 208.11048858 143.3
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

patents stripe