CID 384697

Nsc674928

Structural Information

Molecular Formula
C14H18N2O3S
SMILES
CCOC(=NC1=C2C(=CC(=C1)OC)SCCC(=O)N2)C
InChI
InChI=1S/C14H18N2O3S/c1-4-19-9(2)15-11-7-10(18-3)8-12-14(11)16-13(17)5-6-20-12/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKey
RXLPVXKFDIUDCD-UHFFFAOYSA-N
Compound name
ethyl N-(8-methoxy-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-6-yl)ethanimidate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.10382 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.11110 164.3
[M+Na]+ 317.09304 168.8
[M-H]- 293.09654 168.1
[M+NH4]+ 312.13764 178.7
[M+K]+ 333.06698 170.7
[M+H-H2O]+ 277.10108 157.5
[M+HCOO]- 339.10202 178.1
[M+CH3COO]- 353.11767 203.7
[M+Na-2H]- 315.07849 165.4
[M]+ 294.10327 163.8
[M]- 294.10437 163.8
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.