CID 207084

3-(9-xanthenylcarboxy)quinuclidine methobromide

Structural Information

Molecular Formula
C22H24NO3
SMILES
C[N+]12CCC(CC1)C(C2)OC(=O)C3C4=CC=CC=C4OC5=CC=CC=C35
InChI
InChI=1S/C22H24NO3/c1-23-12-10-15(11-13-23)20(14-23)26-22(24)21-16-6-2-4-8-18(16)25-19-9-5-3-7-17(19)21/h2-9,15,20-21H,10-14H2,1H3/q+1
InChIKey
OJLIYZCYSUHUHX-UHFFFAOYSA-N
Compound name
(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 9H-xanthene-9-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

350.17563 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.18291 173.7
[M+Na]+ 373.16485 175.9
[M-H]- 349.16835 173.6
[M+NH4]+ 368.20945 190.6
[M+K]+ 389.13879 166.8
[M+H-H2O]+ 333.17289 164.5
[M+HCOO]- 395.17383 177.0
[M+CH3COO]- 409.18948 180.3
[M+Na-2H]- 371.15030 185.3
[M]+ 350.17508 172.8
[M]- 350.17618 172.8
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.