CID 12998415

2-chlorodibenzo[b,f][1,4]thiazepin-11(10h)-one

Structural Information

Molecular Formula
C13H8ClNOS
SMILES
C1=CC=C2C(=C1)NC(=O)C3=C(S2)C=CC(=C3)Cl
InChI
InChI=1S/C13H8ClNOS/c14-8-5-6-11-9(7-8)13(16)15-10-3-1-2-4-12(10)17-11/h1-7H,(H,15,16)
InChIKey
UHOLKGDSZJQEEB-UHFFFAOYSA-N
Compound name
8-chloro-5H-benzo[b][1,4]benzothiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

261.00153 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.00881 150.7
[M+Na]+ 283.99075 164.6
[M+NH4]+ 279.03535 160.3
[M+K]+ 299.96469 155.7
[M-H]- 259.99425 153.9
[M+Na-2H]- 281.97620 157.3
[M]+ 261.00098 154.5
[M]- 261.00208 154.5
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

patents stripe