CID 12357739

63928-35-8

Structural Information

Molecular Formula
C9H8N2O3S
SMILES
C1CSC2=C(C=C(C=C2)[N+](=O)[O-])NC1=O
InChI
InChI=1S/C9H8N2O3S/c12-9-3-4-15-8-2-1-6(11(13)14)5-7(8)10-9/h1-2,5H,3-4H2,(H,10,12)
InChIKey
CFYXOEJKAQZZSQ-UHFFFAOYSA-N
Compound name
7-nitro-3,5-dihydro-2H-1,5-benzothiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.02556 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.03284 144.4
[M+Na]+ 247.01478 154.6
[M+NH4]+ 242.05938 151.8
[M+K]+ 262.98872 151.1
[M-H]- 223.01828 146.6
[M+Na-2H]- 245.00023 148.7
[M]+ 224.02501 146.7
[M]- 224.02611 146.7
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.