CID 395792

Nsc700620

Structural Information

Molecular Formula
C12H11NO3S2
SMILES
COC1=CC2=C(C=C1)SC(=O)C3CSCN3C2=O
InChI
InChI=1S/C12H11NO3S2/c1-16-7-2-3-10-8(4-7)11(14)13-6-17-5-9(13)12(15)18-10/h2-4,9H,5-6H2,1H3
InChIKey
IXOLFYIKPJTWEF-UHFFFAOYSA-N
Compound name
8-methoxy-3,3a-dihydro-1H-[1,3]thiazolo[4,3-c][1,4]benzothiazepine-4,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

281.01804 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.02532 161.2
[M+Na]+ 304.00726 168.5
[M-H]- 280.01076 166.0
[M+NH4]+ 299.05186 179.3
[M+K]+ 319.98120 168.4
[M+H-H2O]+ 264.01530 157.0
[M+HCOO]- 326.01624 169.7
[M+CH3COO]- 340.03189 171.9
[M+Na-2H]- 301.99271 160.9
[M]+ 281.01749 161.4
[M]- 281.01859 161.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe