CID 3041535

Alpha-phenyl-alpha-(2-thienyl)glycolic acid, 3-quinuclidinyl ester, hydrochloride

Structural Information

Molecular Formula
C19H21NO3S
SMILES
C1CN2CCC1C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CS4)O
InChI
InChI=1S/C19H21NO3S/c21-18(23-16-13-20-10-8-14(16)9-11-20)19(22,17-7-4-12-24-17)15-5-2-1-3-6-15/h1-7,12,14,16,22H,8-11,13H2
InChIKey
MYLRUMTYZFICQR-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.1242 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.13148 175.2
[M+Na]+ 366.11342 177.3
[M-H]- 342.11692 174.7
[M+NH4]+ 361.15802 192.6
[M+K]+ 382.08736 174.2
[M+H-H2O]+ 326.12146 169.8
[M+HCOO]- 388.12240 178.8
[M+CH3COO]- 402.13805 182.6
[M+Na-2H]- 364.09887 182.1
[M]+ 343.12365 178.1
[M]- 343.12475 178.1
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.