CID 487044

10,10-dioxo-4h-thieno[3,2-b][1,4]benzothiazepin-5-one

Structural Information

Molecular Formula
C11H7NO3S2
SMILES
C1=CC=C2C(=C1)C(=O)NC3=C(S2(=O)=O)C=CS3
InChI
InChI=1S/C11H7NO3S2/c13-10-7-3-1-2-4-8(7)17(14,15)9-5-6-16-11(9)12-10/h1-6H,(H,12,13)
InChIKey
GHOIZEGMUDTEOG-UHFFFAOYSA-N
Compound name
10,10-dioxo-4H-thieno[3,2-b][1,4]benzothiazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

264.98672 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.99400 157.4
[M+Na]+ 287.97594 167.0
[M-H]- 263.97944 161.7
[M+NH4]+ 283.02054 177.1
[M+K]+ 303.94988 165.2
[M+H-H2O]+ 247.98398 153.6
[M+HCOO]- 309.98492 167.5
[M+CH3COO]- 324.00057 168.8
[M+Na-2H]- 285.96139 160.6
[M]+ 264.98617 157.5
[M]- 264.98727 157.5
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.