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]+ 344.131476 175.2
[M+Na]+ 366.113418 177.3
[M-H]- 342.116924 174.7
[M+NH4]+ 361.158023 192.6
[M+K]+ 382.087358 174.2
[M+H-H2O]+ 326.121460 169.8
[M+HCOO]- 388.122401 178.8
[M+CH3COO]- 402.138051 182.6
[M+Na-2H]- 364.098866 182.1
[M]+ 343.12365142 178.1
[M]- 343.12474858 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.