CID 435521

Nsc371461

Structural Information

Molecular Formula
C16H13N3O5
SMILES
COC(=O)C1=NC(=N)N=C(C12C(=O)CC3=CC=CC=C23)C(=O)OC
InChI
InChI=1S/C16H13N3O5/c1-23-13(21)11-16(12(14(22)24-2)19-15(17)18-11)9-6-4-3-5-8(9)7-10(16)20/h3-6,17H,7H2,1-2H3
InChIKey
RGEMKUUSLKIUIV-UHFFFAOYSA-N
Compound name
dimethyl 2'-imino-2-oxospiro[1H-indene-3,5'-pyrimidine]-4',6'-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.0855 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.09278 170.6
[M+Na]+ 350.07472 179.9
[M-H]- 326.07822 175.5
[M+NH4]+ 345.11932 186.7
[M+K]+ 366.04866 177.0
[M+H-H2O]+ 310.08276 163.0
[M+HCOO]- 372.08370 190.0
[M+CH3COO]- 386.09935 209.3
[M+Na-2H]- 348.06017 174.0
[M]+ 327.08495 173.1
[M]- 327.08605 173.1
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.