CID 139594706

Dtxsid601017814

Structural Information

Molecular Formula
C10H13N5O5S
SMILES
CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC(=O)N
InChI
InChI=1S/C10H13N5O5S/c1-15(2)8(16)6-4-3-5-12-7(6)21(19,20)14-10(18)13-9(11)17/h3-5H,1-2H3,(H4,11,13,14,17,18)
InChIKey
DGJDFJVBNQLVJW-UHFFFAOYSA-N
Compound name
2-(carbamoylcarbamoylsulfamoyl)-N,N-dimethylpyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

10
Patents

315.06375 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.07103 166.7
[M+Na]+ 338.05297 171.2
[M-H]- 314.05647 169.9
[M+NH4]+ 333.09757 178.6
[M+K]+ 354.02691 170.6
[M+H-H2O]+ 298.06101 158.3
[M+HCOO]- 360.06195 185.2
[M+CH3COO]- 374.07760 212.3
[M+Na-2H]- 336.03842 169.2
[M]+ 315.06320 167.7
[M]- 315.06430 167.7
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

patents stripe