CID 58706

3-quinuclidyl phenyl(5-isothiazinyl)glycolate

Structural Information

Molecular Formula
C18H20N2O3S
SMILES
C1CN2CCC1C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=NS4)O
InChI
InChI=1S/C18H20N2O3S/c21-17(23-15-12-20-10-7-13(15)8-11-20)18(22,16-6-9-19-24-16)14-4-2-1-3-5-14/h1-6,9,13,15,22H,7-8,10-12H2
InChIKey
OJXBPYFSVRHGRR-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-phenyl-2-(1,2-thiazol-5-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.11948 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.126756 174.0
[M+Na]+ 367.108698 176.5
[M-H]- 343.112204 172.4
[M+NH4]+ 362.153303 190.1
[M+K]+ 383.082638 173.7
[M+H-H2O]+ 327.116740 168.0
[M+HCOO]- 389.117681 176.8
[M+CH3COO]- 403.133331 181.2
[M+Na-2H]- 365.094146 181.5
[M]+ 344.11893142 177.1
[M]- 344.12002858 177.1
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.