CID 135467681

Nsc659976

Structural Information

Molecular Formula
C12H10N4O3S
SMILES
C1=CC=C(C=C1)NC(=S)/N=C/C2=C(NC(=O)NC2=O)O
InChI
InChI=1S/C12H10N4O3S/c17-9-8(10(18)16-11(19)15-9)6-13-12(20)14-7-4-2-1-3-5-7/h1-6H,(H,14,20)(H3,15,16,17,18,19)/b13-6+
InChIKey
ZAJSBFCKYLQZGR-AWNIVKPZSA-N
Compound name
(1E)-1-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.04736 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.05464 162.4
[M+Na]+ 313.03658 170.9
[M-H]- 289.04008 164.6
[M+NH4]+ 308.08118 173.8
[M+K]+ 329.01052 163.7
[M+H-H2O]+ 273.04462 154.2
[M+HCOO]- 335.04556 179.0
[M+CH3COO]- 349.06121 196.4
[M+Na-2H]- 311.02203 165.8
[M]+ 290.04681 160.6
[M]- 290.04791 160.6
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.