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]+ 357.12676 173.5
[M+Na]+ 379.10870 183.1
[M+NH4]+ 374.15330 182.9
[M+K]+ 395.08264 176.4
[M-H]- 355.11220 174.2
[M+Na-2H]- 377.09415 173.5
[M]+ 356.11893 175.3
[M]- 356.12003 175.3
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.