CID 380245

Nsc665726

Structural Information

Molecular Formula
C17H19NO3
SMILES
C#CC(C1=CC=CC=C1)(C(=O)OC2CN3CCC2CC3)O
InChI
InChI=1S/C17H19NO3/c1-2-17(20,14-6-4-3-5-7-14)16(19)21-15-12-18-10-8-13(15)9-11-18/h1,3-7,13,15,20H,8-12H2
InChIKey
LBPIXGJWUMHEPZ-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-phenylbut-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

285.1365 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.14378 172.8
[M+Na]+ 308.12572 178.9
[M-H]- 284.12922 168.5
[M+NH4]+ 303.17032 188.4
[M+K]+ 324.09966 169.6
[M+H-H2O]+ 268.13376 161.3
[M+HCOO]- 330.13470 175.2
[M+CH3COO]- 344.15035 178.9
[M+Na-2H]- 306.11117 180.0
[M]+ 285.13595 167.5
[M]- 285.13705 167.5
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