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 161.4
[M+Na]+ 317.05662 168.5
[M-H]- 293.06012 163.8
[M+NH4]+ 312.10122 176.7
[M+K]+ 333.03056 168.7
[M+H-H2O]+ 277.06466 154.8
[M+HCOO]- 339.06560 170.9
[M+CH3COO]- 353.08125 171.2
[M+Na-2H]- 315.04207 165.8
[M]+ 294.06685 159.1
[M]- 294.06795 159.1
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

No patent data available for this compound.