CID 388434

Nsc683356

Structural Information

Molecular Formula
C11H12N2O3S
SMILES
COC1=CC(=C2C(=C1)SCCC(=O)N2)NC=O
InChI
InChI=1S/C11H12N2O3S/c1-16-7-4-8(12-6-14)11-9(5-7)17-3-2-10(15)13-11/h4-6H,2-3H2,1H3,(H,12,14)(H,13,15)
InChIKey
OIZVHSKHFCPOCW-UHFFFAOYSA-N
Compound name
N-(8-methoxy-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-6-yl)formamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.05687 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.064146 152.0
[M+Na]+ 275.046088 157.4
[M-H]- 251.049594 154.8
[M+NH4]+ 270.090693 167.2
[M+K]+ 291.020028 158.7
[M+H-H2O]+ 235.054130 145.7
[M+HCOO]- 297.055071 166.3
[M+CH3COO]- 311.070721 193.4
[M+Na-2H]- 273.031536 155.1
[M]+ 252.05632142 149.5
[M]- 252.05741858 149.5
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.