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 151.5
[M+Na]+ 283.99075 161.5
[M-H]- 259.99425 155.7
[M+NH4]+ 279.03535 169.2
[M+K]+ 299.96469 159.2
[M+H-H2O]+ 243.99879 147.0
[M+HCOO]- 305.99973 161.2
[M+CH3COO]- 320.01538 163.2
[M+Na-2H]- 281.97620 156.8
[M]+ 261.00098 150.8
[M]- 261.00208 150.8
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

patents stripe