CID 135467669

Nsc659636

Structural Information

Molecular Formula
C13H12N4O4S
SMILES
COC1=CC=CC=C1NC(=S)/N=C/C2=C(NC(=O)NC2=O)O
InChI
InChI=1S/C13H12N4O4S/c1-21-9-5-3-2-4-8(9)15-13(22)14-6-7-10(18)16-12(20)17-11(7)19/h2-6H,1H3,(H,15,22)(H3,16,17,18,19,20)/b14-6+
InChIKey
FVSZXCKMQFFJEP-MKMNVTDBSA-N
Compound name
(1E)-1-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]-3-(2-methoxyphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.05792 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.06520 169.9
[M+Na]+ 343.04714 178.4
[M-H]- 319.05064 172.2
[M+NH4]+ 338.09174 180.2
[M+K]+ 359.02108 171.7
[M+H-H2O]+ 303.05518 161.4
[M+HCOO]- 365.05612 186.2
[M+CH3COO]- 379.07177 203.0
[M+Na-2H]- 341.03259 172.3
[M]+ 320.05737 170.1
[M]- 320.05847 170.1
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.