CID 135666430

55994-71-3

Structural Information

Molecular Formula
C13H11N7O3
SMILES
COC(=O)C1=CC=CC=C1N=NC2=C(N=C(NC2=O)NC#N)N
InChI
InChI=1S/C13H11N7O3/c1-23-12(22)7-4-2-3-5-8(7)19-20-9-10(15)17-13(16-6-14)18-11(9)21/h2-5H,1H3,(H4,15,16,17,18,21)
InChIKey
OIIPVSXBRNJQID-UHFFFAOYSA-N
Compound name
methyl 2-[[4-amino-2-(cyanoamino)-6-oxo-1H-pyrimidin-5-yl]diazenyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.09235 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.09963 173.4
[M+Na]+ 336.08157 181.8
[M-H]- 312.08507 176.9
[M+NH4]+ 331.12617 182.4
[M+K]+ 352.05551 179.1
[M+H-H2O]+ 296.08961 156.3
[M+HCOO]- 358.09055 195.3
[M+CH3COO]- 372.10620 225.3
[M+Na-2H]- 334.06702 177.7
[M]+ 313.09180 167.8
[M]- 313.09290 167.8
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.