CID 399407

Nsc710176

Structural Information

Molecular Formula
C12H11NO3S
SMILES
C[C@@H]1[C@H]2C(=O)SC3=CC=CC=C3C(=O)N2CO1
InChI
InChI=1S/C12H11NO3S/c1-7-10-12(15)17-9-5-3-2-4-8(9)11(14)13(10)6-16-7/h2-5,7,10H,6H2,1H3/t7-,10+/m1/s1
InChIKey
VOELVSGJRPYUQV-XCBNKYQSSA-N
Compound name
(3R,3aS)-3-methyl-3,3a-dihydro-1H-[1,3]oxazolo[4,3-c][1,4]benzothiazepine-4,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

249.04596 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.05324 151.2
[M+Na]+ 272.03518 159.5
[M-H]- 248.03868 157.5
[M+NH4]+ 267.07978 169.5
[M+K]+ 288.00912 160.7
[M+H-H2O]+ 232.04322 146.8
[M+HCOO]- 294.04416 164.4
[M+CH3COO]- 308.05981 163.5
[M+Na-2H]- 270.02063 153.3
[M]+ 249.04541 151.0
[M]- 249.04651 151.0
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.