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

22
Patents

150.06808 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.07536 141.3
[M+Na]+ 173.05730 147.6
[M-H]- 149.06080 144.7
[M+NH4]+ 168.10190 148.0
[M+K]+ 189.03124 152.7
[M+H-H2O]+ 133.06534 126.6
[M+HCOO]- 195.06628 151.1
[M+CH3COO]- 209.08193 210.7
[M+Na-2H]- 171.04275 147.6
[M]+ 150.06753 160.8
[M]- 150.06863 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