CID 395788

Nsc700616

Structural Information

Molecular Formula
C11H8N2O4S2
SMILES
C1C2C(=O)SC3=C(C=CC(=C3)[N+](=O)[O-])C(=O)N2CS1
InChI
InChI=1S/C11H8N2O4S2/c14-10-7-2-1-6(13(16)17)3-9(7)19-11(15)8-4-18-5-12(8)10/h1-3,8H,4-5H2
InChIKey
VMAUMRNBAITZRR-UHFFFAOYSA-N
Compound name
7-nitro-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

295.99255 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.99983 165.3
[M+Na]+ 318.98177 170.4
[M-H]- 294.98527 169.8
[M+NH4]+ 314.02637 181.2
[M+K]+ 334.95571 166.8
[M+H-H2O]+ 278.98981 164.3
[M+HCOO]- 340.99075 174.3
[M+CH3COO]- 355.00640 194.0
[M+Na-2H]- 316.96722 167.5
[M]+ 295.99200 161.3
[M]- 295.99310 161.3
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