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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	296.999826	165.3
[M+Na]+	318.981768	170.4
[M-H]-	294.985274	169.8
[M+NH4]+	314.026373	181.2
[M+K]+	334.955708	166.8
[M+H-H2O]+	278.989810	164.3
[M+HCOO]-	340.990751	174.3
[M+CH3COO]-	355.006401	194.0
[M+Na-2H]-	316.967216	167.5
[M]+	295.99200142	161.3
[M]-	295.99309858	161.3

Literature stripe

literature stripe

Patent stripe

patents stripe