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
2
Annotation Hits

0
References

1
Patents

208.10994 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.11722 147.5
[M+Na]+ 231.09916 157.3
[M-H]- 207.10266 149.8
[M+NH4]+ 226.14376 168.0
[M+K]+ 247.07310 153.0
[M+H-H2O]+ 191.10720 137.1
[M+HCOO]- 253.10814 163.8
[M+CH3COO]- 267.12379 191.2
[M+Na-2H]- 229.08461 149.1
[M]+ 208.10939 143.3
[M]- 208.11049 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