CID 474860

Pyrrolo[2,1-c][1,4]benzothiazepine-6,11-dione

Structural Information

Molecular Formula
C12H7NO2S
SMILES
C1=CC=C2C(=C1)C(=O)N3C=CC=C3C(=O)S2
InChI
InChI=1S/C12H7NO2S/c14-11-8-4-1-2-6-10(8)16-12(15)9-5-3-7-13(9)11/h1-7H
InChIKey
YGMUTCYBPZQEOV-UHFFFAOYSA-N
Compound name
pyrrolo[2,1-c][1,4]benzothiazepine-6,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

229.01974 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.02702 146.8
[M+Na]+ 252.00896 159.6
[M-H]- 228.01246 154.4
[M+NH4]+ 247.05356 167.7
[M+K]+ 267.98290 158.8
[M+H-H2O]+ 212.01700 142.8
[M+HCOO]- 274.01794 167.6
[M+CH3COO]- 288.03359 161.5
[M+Na-2H]- 249.99441 153.0
[M]+ 229.01919 151.2
[M]- 229.02029 151.2
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

patents stripe