CID 135467667

Nsc659506

Structural Information

Molecular Formula
C13H12N4O3S
SMILES
C1=CC=C(C=C1)CNC(=S)/N=C/C2=C(NC(=O)NC2=O)O
InChI
InChI=1S/C13H12N4O3S/c18-10-9(11(19)17-12(20)16-10)7-15-13(21)14-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,21)(H3,16,17,18,19,20)/b15-7+
InChIKey
XBDQXNQJLOVQFN-VIZOYTHASA-N
Compound name
(3E)-1-benzyl-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

304.06302 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.07030 166.6
[M+Na]+ 327.05224 174.6
[M-H]- 303.05574 168.6
[M+NH4]+ 322.09684 177.4
[M+K]+ 343.02618 167.2
[M+H-H2O]+ 287.06028 158.2
[M+HCOO]- 349.06122 182.8
[M+CH3COO]- 363.07687 199.4
[M+Na-2H]- 325.03769 169.5
[M]+ 304.06247 165.0
[M]- 304.06357 165.0
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.