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: 15
Patents: 315.06375 Da
Monoisotopic Mass: -0.5
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]+	316.071026	166.7
[M+Na]+	338.052968	171.2
[M-H]-	314.056474	169.9
[M+NH4]+	333.097573	178.6
[M+K]+	354.026908	170.6
[M+H-H2O]+	298.061010	158.3
[M+HCOO]-	360.061951	185.2
[M+CH3COO]-	374.077601	212.3
[M+Na-2H]-	336.038416	169.2
[M]+	315.06320142	167.7
[M]-	315.06429858	167.7

Literature stripe

literature stripe

Patent stripe

patents stripe