CID 122197267

Chembl3706474

Structural Information

Molecular Formula
C15H18NO4S
SMILES
C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(=O)C4=CC=CS4)C
InChI
InChI=1S/C15H18NO4S/c1-16(2)9-6-8(7-10(16)14-13(9)20-14)19-15(18)12(17)11-4-3-5-21-11/h3-5,8-10,13-14H,6-7H2,1-2H3/q+1/t8?,9-,10+,13-,14+
InChIKey
XEEZXIVKXCCLHC-HUUCOAIWSA-N
Compound name
[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-oxo-2-thiophen-2-ylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.09564 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.10292 159.2
[M+Na]+ 331.08486 168.6
[M-H]- 307.08836 166.1
[M+NH4]+ 326.12946 175.1
[M+K]+ 347.05880 161.3
[M+H-H2O]+ 291.09290 158.5
[M+HCOO]- 353.09384 169.5
[M+CH3COO]- 367.10949 198.1
[M+Na-2H]- 329.07031 162.7
[M]+ 308.09509 165.3
[M]- 308.09619 165.3
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.