CID 135483974

Nsc659522

Structural Information

Molecular Formula
C17H16N6O6S2
SMILES
CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)NC(=S)/N=C/C3=C(NC(=O)NC3=O)O
InChI
InChI=1S/C17H16N6O6S2/c1-8-9(2)22-29-15(8)23-31(27,28)11-5-3-10(4-6-11)19-17(30)18-7-12-13(24)20-16(26)21-14(12)25/h3-7,23H,1-2H3,(H,19,30)(H3,20,21,24,25,26)/b18-7+
InChIKey
VHOJKSHARHVPSA-CNHKJKLMSA-N
Compound name
(3E)-1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.05728 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.06456 206.3
[M+Na]+ 487.04650 214.6
[M-H]- 463.05000 211.5
[M+NH4]+ 482.09110 209.6
[M+K]+ 503.02044 207.1
[M+H-H2O]+ 447.05454 198.2
[M+HCOO]- 509.05548 216.1
[M+CH3COO]- 523.07113 230.5
[M+Na-2H]- 485.03195 208.1
[M]+ 464.05673 208.8
[M]- 464.05783 208.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.