CID 357334

3-amino-2,3-dihydro-1,5-benzothiazepin-4(5h)-one

Structural Information

Molecular Formula
C9H10N2OS
SMILES
C1C(C(=O)NC2=CC=CC=C2S1)N
InChI
InChI=1S/C9H10N2OS/c10-6-5-13-8-4-2-1-3-7(8)11-9(6)12/h1-4,6H,5,10H2,(H,11,12)
InChIKey
CVTKHBONQJBXKR-UHFFFAOYSA-N
Compound name
3-amino-3,5-dihydro-2H-1,5-benzothiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

194.05139 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.05867 138.1
[M+Na]+ 217.04061 143.9
[M-H]- 193.04411 140.6
[M+NH4]+ 212.08521 155.4
[M+K]+ 233.01455 144.3
[M+H-H2O]+ 177.04865 132.5
[M+HCOO]- 239.04959 152.0
[M+CH3COO]- 253.06524 149.2
[M+Na-2H]- 215.02606 141.6
[M]+ 194.05084 131.7
[M]- 194.05194 131.7
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.