CID 52166

1-azabicyclo(3.3.1)nonanyl phenyl-2-thienylglycolate methobromide

Structural Information

Molecular Formula
C21H26NO3S
SMILES
C[N+]12CCCC(C1)CC(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CS4)O
InChI
InChI=1S/C21H26NO3S/c1-22-11-5-7-16(14-22)13-18(15-22)25-20(23)21(24,19-10-6-12-26-19)17-8-3-2-4-9-17/h2-4,6,8-10,12,16,18,24H,5,7,11,13-15H2,1H3/q+1
InChIKey
SXAMZJONWIPNAQ-UHFFFAOYSA-N
Compound name
(1-methyl-1-azoniabicyclo[3.3.1]nonan-3-yl) 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.16333 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.17061 188.8
[M+Na]+ 395.15255 191.6
[M-H]- 371.15605 193.8
[M+NH4]+ 390.19715 203.7
[M+K]+ 411.12649 181.5
[M+H-H2O]+ 355.16059 184.0
[M+HCOO]- 417.16153 195.6
[M+CH3COO]- 431.17718 202.7
[M+Na-2H]- 393.13800 192.6
[M]+ 372.16278 184.7
[M]- 372.16388 184.7
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.