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 144.1
[M+Na]+ 247.01478 148.8
[M-H]- 223.01828 147.0
[M+NH4]+ 242.05938 159.6
[M+K]+ 262.98872 146.3
[M+H-H2O]+ 207.02282 142.5
[M+HCOO]- 269.02376 158.5
[M+CH3COO]- 283.03941 179.8
[M+Na-2H]- 245.00023 149.5
[M]+ 224.02501 137.6
[M]- 224.02611 137.6
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.