CID 135499440

Nsc659978

Structural Information

Molecular Formula
C14H10N6O4S
SMILES
C1=CC=C2C(=C1)C(=C(N2)O)N=NC(=S)/N=C/C3=C(NC(=O)NC3=O)O
InChI
InChI=1S/C14H10N6O4S/c21-10-7(11(22)18-13(24)17-10)5-15-14(25)20-19-9-6-3-1-2-4-8(6)16-12(9)23/h1-5,16,23H,(H3,17,18,21,22,24)/b15-5+,20-19?
InChIKey
NMZBAKNSZKODPP-LPAZKSDOSA-N
Compound name
(1E)-1-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.04843 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.05571 177.6
[M+Na]+ 381.03765 188.2
[M-H]- 357.04115 180.9
[M+NH4]+ 376.08225 187.8
[M+K]+ 397.01159 180.6
[M+H-H2O]+ 341.04569 169.6
[M+HCOO]- 403.04663 195.6
[M+CH3COO]- 417.06228 212.0
[M+Na-2H]- 379.02310 181.8
[M]+ 358.04788 179.2
[M]- 358.04898 179.2
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.