CID 13371163

Alpha-ethynylcyclopentaneglycolic acid

Structural Information

Molecular Formula
C16H23NO3
SMILES
C#CC(C1CCCC1)(C(=O)OC2CN3CCC2CC3)O
InChI
InChI=1S/C16H23NO3/c1-2-16(19,13-5-3-4-6-13)15(18)20-14-11-17-9-7-12(14)8-10-17/h1,12-14,19H,3-11H2
InChIKey
TXOOYGSLNWRANL-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl 2-cyclopentyl-2-hydroxybut-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.1678 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.175076 169.6
[M+Na]+ 300.157018 174.6
[M-H]- 276.160524 165.0
[M+NH4]+ 295.201623 187.2
[M+K]+ 316.130958 165.4
[M+H-H2O]+ 260.165060 159.2
[M+HCOO]- 322.166001 170.6
[M+CH3COO]- 336.181651 175.6
[M+Na-2H]- 298.142466 173.4
[M]+ 277.16725142 162.4
[M]- 277.16834858 162.4
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

No patent data available for this compound.