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 176.8
[M+Na]+ 379.10870 180.0
[M-H]- 355.11220 177.4
[M+NH4]+ 374.15330 194.6
[M+K]+ 395.08264 176.9
[M+H-H2O]+ 339.11674 170.6
[M+HCOO]- 401.11768 183.8
[M+CH3COO]- 415.13333 184.9
[M+Na-2H]- 377.09415 181.8
[M]+ 356.11893 182.3
[M]- 356.12003 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.