CID 135467668

Nsc659635

Structural Information

Molecular Formula
C14H14N4O3S
SMILES
CC1=C(C(=CC=C1)C)NC(=S)/N=C/C2=C(NC(=O)NC2=O)O
InChI
InChI=1S/C14H14N4O3S/c1-7-4-3-5-8(2)10(7)16-14(22)15-6-9-11(19)17-13(21)18-12(9)20/h3-6H,1-2H3,(H,16,22)(H3,17,18,19,20,21)/b15-6+
InChIKey
WQHBEHMUNFRQBN-GIDUJCDVSA-N
Compound name
(3E)-1-(2,6-dimethylphenyl)-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

318.07867 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.08595 172.1
[M+Na]+ 341.06789 181.3
[M-H]- 317.07139 174.6
[M+NH4]+ 336.11249 182.8
[M+K]+ 357.04183 173.7
[M+H-H2O]+ 301.07593 163.9
[M+HCOO]- 363.07687 187.8
[M+CH3COO]- 377.09252 205.0
[M+Na-2H]- 339.05334 172.9
[M]+ 318.07812 171.7
[M]- 318.07922 171.7
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.