CID 468790

1,2-dihydro-2-oxo-8-methyl-12b-azeto[2,1-d]pyrrolo[1,2-b][1,2,5]benzothiadiazepine-12b-carboxylic acid ethyl ester

Structural Information

Molecular Formula
C17H17N3O3
SMILES
CCOC(=O)C12CC(=O)N1C3=CC=CC=C3N(N4C2=CC=C4)C
InChI
InChI=1S/C17H17N3O3/c1-3-23-16(22)17-11-15(21)20(17)13-8-5-4-7-12(13)18(2)19-10-6-9-14(17)19/h4-10H,3,11H2,1-2H3
InChIKey
ATYMXUQRRJFQKF-UHFFFAOYSA-N
Compound name
ethyl 11-methyl-3-oxo-2,10,11-triazatetracyclo[10.4.0.02,5.06,10]hexadeca-1(16),6,8,12,14-pentaene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

311.12698 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.13426 174.2
[M+Na]+ 334.11620 183.0
[M-H]- 310.11970 178.6
[M+NH4]+ 329.16080 185.1
[M+K]+ 350.09014 183.2
[M+H-H2O]+ 294.12424 162.7
[M+HCOO]- 356.12518 188.7
[M+CH3COO]- 370.14083 184.3
[M+Na-2H]- 332.10165 177.7
[M]+ 311.12643 183.8
[M]- 311.12753 183.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.