CID 122360110

Methyl 3-ethynylbicyclo[1.1.1]pentane-1-carboxylate

Structural Information

Molecular Formula
C9H10O2
SMILES
COC(=O)C12CC(C1)(C2)C#C
InChI
InChI=1S/C9H10O2/c1-3-8-4-9(5-8,6-8)7(10)11-2/h1H,4-6H2,2H3
InChIKey
WUJSGGLKTHKEOJ-UHFFFAOYSA-N
Compound name
methyl 3-ethynylbicyclo[1.1.1]pentane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

150.06808 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.075356 141.3
[M+Na]+ 173.057298 147.6
[M-H]- 149.060804 144.7
[M+NH4]+ 168.101903 148.0
[M+K]+ 189.031238 152.7
[M+H-H2O]+ 133.065340 126.6
[M+HCOO]- 195.066281 151.1
[M+CH3COO]- 209.081931 210.7
[M+Na-2H]- 171.042746 147.6
[M]+ 150.06753142 160.8
[M]- 150.06862858 160.8
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