CID 474861

Ethyl 11-oxo-6h-pyrrolo[2,1-c][1,4]benzothiazepine-6-carboxylate

Structural Information

Molecular Formula
C15H13NO3S
SMILES
CCOC(=O)C1C2=CC=CN2C(=O)C3=CC=CC=C3S1
InChI
InChI=1S/C15H13NO3S/c1-2-19-15(18)13-11-7-5-9-16(11)14(17)10-6-3-4-8-12(10)20-13/h3-9,13H,2H2,1H3
InChIKey
HACQKZJYOIAGTA-UHFFFAOYSA-N
Compound name
ethyl 11-oxo-6H-pyrrolo[2,1-c][1,4]benzothiazepine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

287.0616 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.06888 163.8
[M+Na]+ 310.05082 171.6
[M-H]- 286.05432 169.6
[M+NH4]+ 305.09542 181.8
[M+K]+ 326.02476 171.8
[M+H-H2O]+ 270.05886 158.9
[M+HCOO]- 332.05980 178.7
[M+CH3COO]- 346.07545 175.3
[M+Na-2H]- 308.03627 165.3
[M]+ 287.06105 165.8
[M]- 287.06215 165.8
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.