CID 135423677

Nsc659977

Structural Information

Molecular Formula
C9H10N4O3S
SMILES
C=CCNC(=S)/N=C/C1=C(NC(=O)NC1=O)O
InChI
InChI=1S/C9H10N4O3S/c1-2-3-10-9(17)11-4-5-6(14)12-8(16)13-7(5)15/h2,4H,1,3H2,(H,10,17)(H3,12,13,14,15,16)/b11-4+
InChIKey
VWQYYAXZCYUYAD-NYYWCZLTSA-N
Compound name
(1E)-1-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]-3-prop-2-enylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

254.04736 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.05464 154.0
[M+Na]+ 277.03658 162.5
[M-H]- 253.04008 152.9
[M+NH4]+ 272.08118 167.1
[M+K]+ 293.01052 156.0
[M+H-H2O]+ 237.04462 146.8
[M+HCOO]- 299.04556 170.0
[M+CH3COO]- 313.06121 190.5
[M+Na-2H]- 275.02203 155.7
[M]+ 254.04681 152.6
[M]- 254.04791 152.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.