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]+ 253.06415 152.0
[M+Na]+ 275.04609 157.4
[M-H]- 251.04959 154.8
[M+NH4]+ 270.09069 167.2
[M+K]+ 291.02003 158.7
[M+H-H2O]+ 235.05413 145.7
[M+HCOO]- 297.05507 166.3
[M+CH3COO]- 311.07072 193.4
[M+Na-2H]- 273.03154 155.1
[M]+ 252.05632 149.5
[M]- 252.05742 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.