CID 2400422

730992-36-6

Structural Information

Molecular Formula
C13H14N2O4S
SMILES
C1CCC2=NS(=O)(=O)C3=C(N2CC1)C=CC(=C3)C(=O)O
InChI
InChI=1S/C13H14N2O4S/c16-13(17)9-5-6-10-11(8-9)20(18,19)14-12-4-2-1-3-7-15(10)12/h5-6,8H,1-4,7H2,(H,16,17)
InChIKey
LXTCNNVZBLXVHR-UHFFFAOYSA-N
Compound name
5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

294.0674 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.07468 160.0
[M+Na]+ 317.05662 169.6
[M+NH4]+ 312.10122 167.5
[M+K]+ 333.03056 162.7
[M-H]- 293.06012 159.9
[M+Na-2H]- 315.04207 164.4
[M]+ 294.06685 161.7
[M]- 294.06795 161.7
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

No patent data available for this compound.