CID 15953943

Chembl207123

Structural Information

Molecular Formula
C18H19NO4S
SMILES
COC(=O)C1=C([C@@H]2[C@]1(SC3=CC=CC=C23)C(=O)OC)N4CCCC4
InChI
InChI=1S/C18H19NO4S/c1-22-16(20)14-15(19-9-5-6-10-19)13-11-7-3-4-8-12(11)24-18(13,14)17(21)23-2/h3-4,7-8,13H,5-6,9-10H2,1-2H3/t13-,18-/m1/s1
InChIKey
WEPFRJIQIIGTEM-FZKQIMNGSA-N
Compound name
dimethyl (2aR,7bR)-1-pyrrolidin-1-yl-7bH-cyclobuta[b][1]benzothiole-2,2a-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

345.1035 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.11078 177.6
[M+Na]+ 368.09272 183.0
[M-H]- 344.09622 184.6
[M+NH4]+ 363.13732 190.9
[M+K]+ 384.06666 183.5
[M+H-H2O]+ 328.10076 167.6
[M+HCOO]- 390.10170 189.9
[M+CH3COO]- 404.11735 210.8
[M+Na-2H]- 366.07817 175.5
[M]+ 345.10295 191.5
[M]- 345.10405 191.5
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.