CID 129054

105554-89-0

Structural Information

Molecular Formula
C13H10N2OS
SMILES
C1=CC=C2C(=C1)C(=O)NC3=C(S2)C=CC(=C3)N
InChI
InChI=1S/C13H10N2OS/c14-8-5-6-12-10(7-8)15-13(16)9-3-1-2-4-11(9)17-12/h1-7H,14H2,(H,15,16)
InChIKey
QMOTTXDANOXDPK-UHFFFAOYSA-N
Compound name
3-amino-5H-benzo[b][1,4]benzothiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

242.05139 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.05867 150.7
[M+Na]+ 265.04061 158.5
[M-H]- 241.04411 154.5
[M+NH4]+ 260.08521 167.5
[M+K]+ 281.01455 157.3
[M+H-H2O]+ 225.04865 145.4
[M+HCOO]- 287.04959 164.7
[M+CH3COO]- 301.06524 161.8
[M+Na-2H]- 263.02606 155.9
[M]+ 242.05084 146.5
[M]- 242.05194 146.5
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.