CID 372611

Nsc647972

Structural Information

Molecular Formula
C11H10N2O3S
SMILES
C1CSC2=CC3=C(C=C2NC1=O)OCC(=O)N3
InChI
InChI=1S/C11H10N2O3S/c14-10-1-2-17-9-4-6-8(3-7(9)13-10)16-5-11(15)12-6/h3-4H,1-2,5H2,(H,12,15)(H,13,14)
InChIKey
MOPYUBDHHQFRAX-UHFFFAOYSA-N
Compound name
4,7,8,10-tetrahydro-[1,4]oxazino[2,3-h][1,5]benzothiazepine-3,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.04121 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.04849 150.2
[M+Na]+ 273.03043 156.4
[M-H]- 249.03393 151.7
[M+NH4]+ 268.07503 163.6
[M+K]+ 289.00437 156.7
[M+H-H2O]+ 233.03847 143.9
[M+HCOO]- 295.03941 157.7
[M+CH3COO]- 309.05506 159.8
[M+Na-2H]- 271.01588 154.4
[M]+ 250.04066 144.3
[M]- 250.04176 144.3
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.