CID 3086837

Brn 5770872

Structural Information

Molecular Formula
C19H20N2O3S
SMILES
CCOC(=O)C1=C(SC2=C1C3CCN2CC3)NC(=O)C4=CC=CC=C4
InChI
InChI=1S/C19H20N2O3S/c1-2-24-19(23)15-14-12-8-10-21(11-9-12)18(14)25-17(15)20-16(22)13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3,(H,20,22)
InChIKey
ANRJYVDCGZSESG-UHFFFAOYSA-N
Compound name
ethyl 4-benzamido-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.11948 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.126756 176.8
[M+Na]+ 379.108698 180.0
[M-H]- 355.112204 177.4
[M+NH4]+ 374.153303 194.6
[M+K]+ 395.082638 176.9
[M+H-H2O]+ 339.116740 170.6
[M+HCOO]- 401.117681 183.8
[M+CH3COO]- 415.133331 184.9
[M+Na-2H]- 377.094146 181.8
[M]+ 356.11893142 182.3
[M]- 356.12002858 182.3
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.