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]+ 227.06375 146.6
[M+Na]+ 249.04569 155.1
[M-H]- 225.04919 151.9
[M+NH4]+ 244.09029 164.8
[M+K]+ 265.01963 154.2
[M+H-H2O]+ 209.05373 141.3
[M+HCOO]- 271.05467 163.2
[M+CH3COO]- 285.07032 158.8
[M+Na-2H]- 247.03114 153.8
[M]+ 226.05592 144.5
[M]- 226.05702 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.