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

[(1S,2S,4R,5R)-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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	309.102916	159.2
[M+Na]+	331.084858	168.6
[M-H]-	307.088364	166.1
[M+NH4]+	326.129463	175.1
[M+K]+	347.058798	161.3
[M+H-H2O]+	291.092900	158.5
[M+HCOO]-	353.093841	169.5
[M+CH3COO]-	367.109491	198.1
[M+Na-2H]-	329.070306	162.7
[M]+	308.09509142	165.3
[M]-	308.09618858	165.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.