CID 135467671

Nsc659668

Structural Information

Molecular Formula
C8H9N5O4S
SMILES
CC(=O)NNC(=S)/N=C/C1=C(NC(=O)NC1=O)O
InChI
InChI=1S/C8H9N5O4S/c1-3(14)12-13-8(18)9-2-4-5(15)10-7(17)11-6(4)16/h2H,1H3,(H,12,14)(H,13,18)(H3,10,11,15,16,17)/b9-2+
InChIKey
PEXMTHAWSFPZCI-XNWCZRBMSA-N
Compound name
(3E)-1-acetamido-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

271.03754 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.04482 156.8
[M+Na]+ 294.02676 164.3
[M-H]- 270.03026 155.9
[M+NH4]+ 289.07136 168.7
[M+K]+ 310.00070 159.2
[M+H-H2O]+ 254.03480 149.1
[M+HCOO]- 316.03574 173.2
[M+CH3COO]- 330.05139 195.1
[M+Na-2H]- 292.01221 158.7
[M]+ 271.03699 154.8
[M]- 271.03809 154.8
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.