CID 395787

Nsc700615

Structural Information

Molecular Formula
C13H13NO4S2
SMILES
COC1=C(C=C2C(=C1)C(=O)N3CSCC3C(=O)S2)OC
InChI
InChI=1S/C13H13NO4S2/c1-17-9-3-7-11(4-10(9)18-2)20-13(16)8-5-19-6-14(8)12(7)15/h3-4,8H,5-6H2,1-2H3
InChIKey
WEVKCUPTYBGFTJ-UHFFFAOYSA-N
Compound name
7,8-dimethoxy-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

3
References

1
Patents

311.0286 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.03588 168.0
[M+Na]+ 334.01782 175.1
[M-H]- 310.02132 172.8
[M+NH4]+ 329.06242 184.9
[M+K]+ 349.99176 175.6
[M+H-H2O]+ 294.02586 163.6
[M+HCOO]- 356.02680 176.2
[M+CH3COO]- 370.04245 178.2
[M+Na-2H]- 332.00327 167.0
[M]+ 311.02805 170.1
[M]- 311.02915 170.1
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