CID 390887

Nsc688998

Structural Information

Molecular Formula
C13H9NO4S
SMILES
COC(=O)C1=CC2=C(O1)SC3=CC=CC=C3NC2=O
InChI
InChI=1S/C13H9NO4S/c1-17-12(16)9-6-7-11(15)14-8-4-2-3-5-10(8)19-13(7)18-9/h2-6H,1H3,(H,14,15)
InChIKey
VHQVBVAKNHBELC-UHFFFAOYSA-N
Compound name
methyl 4-oxo-5H-furo[2,3-b][1,5]benzothiazepine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.02524 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.03252 157.3
[M+Na]+ 298.01446 165.5
[M-H]- 274.01796 162.8
[M+NH4]+ 293.05906 173.8
[M+K]+ 313.98840 166.9
[M+H-H2O]+ 258.02250 152.9
[M+HCOO]- 320.02344 170.9
[M+CH3COO]- 334.03909 169.0
[M+Na-2H]- 295.99991 160.2
[M]+ 275.02469 158.8
[M]- 275.02579 158.8
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.