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]+ 295.074676 161.4
[M+Na]+ 317.056618 168.5
[M-H]- 293.060124 163.8
[M+NH4]+ 312.101223 176.7
[M+K]+ 333.030558 168.7
[M+H-H2O]+ 277.064660 154.8
[M+HCOO]- 339.065601 170.9
[M+CH3COO]- 353.081251 171.2
[M+Na-2H]- 315.042066 165.8
[M]+ 294.06685142 159.1
[M]- 294.06794858 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.