CID 374037

Schembl1772740

Structural Information

Molecular Formula
C13H10N2S
SMILES
C1=CC=C2C(=C1)C(=NC3=CC=CC=C3S2)N
InChI
InChI=1S/C13H10N2S/c14-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)15-13/h1-8H,(H2,14,15)
InChIKey
HTGHLKRKXHUWOW-UHFFFAOYSA-N
Compound name
benzo[b][1,4]benzothiazepin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

226.05647 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.063746 146.6
[M+Na]+ 249.045688 155.1
[M-H]- 225.049194 151.9
[M+NH4]+ 244.090293 164.8
[M+K]+ 265.019628 154.2
[M+H-H2O]+ 209.053730 141.3
[M+HCOO]- 271.054671 163.2
[M+CH3COO]- 285.070321 158.8
[M+Na-2H]- 247.031136 153.8
[M]+ 226.05592142 144.5
[M]- 226.05701858 144.5
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

No patent data available for this compound.