CID 205228

3-quinuclidinyl phenothiazine-10-carboxylate

Structural Information

Molecular Formula
C20H20N2O2S
SMILES
C1CN2CCC1C(C2)OC(=O)N3C4=CC=CC=C4SC5=CC=CC=C53
InChI
InChI=1S/C20H20N2O2S/c23-20(24-17-13-21-11-9-14(17)10-12-21)22-15-5-1-3-7-18(15)25-19-8-4-2-6-16(19)22/h1-8,14,17H,9-13H2
InChIKey
UBNXMDIGLOZCMS-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl phenothiazine-10-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.12454 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.13182 168.2
[M+Na]+ 375.11376 170.7
[M-H]- 351.11726 165.5
[M+NH4]+ 370.15836 184.1
[M+K]+ 391.08770 166.4
[M+H-H2O]+ 335.12180 159.0
[M+HCOO]- 397.12274 168.3
[M+CH3COO]- 411.13839 174.6
[M+Na-2H]- 373.09921 177.7
[M]+ 352.12399 169.9
[M]- 352.12509 169.9
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.