CID 135429831

Nsc95238

Structural Information

Molecular Formula
C13H11N5O2
SMILES
C1=CC=C(C=C1)OCC2=NC=C3C(=N2)C(=O)NC(=N3)N
InChI
InChI=1S/C13H11N5O2/c14-13-16-9-6-15-10(17-11(9)12(19)18-13)7-20-8-4-2-1-3-5-8/h1-6H,7H2,(H3,14,16,18,19)
InChIKey
OREFXHQSMMTZIM-UHFFFAOYSA-N
Compound name
6-amino-2-(phenoxymethyl)-7H-pyrimido[5,4-d]pyrimidin-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.09128 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.09856 160.8
[M+Na]+ 292.08050 170.9
[M-H]- 268.08400 161.9
[M+NH4]+ 287.12510 171.4
[M+K]+ 308.05444 164.5
[M+H-H2O]+ 252.08854 150.4
[M+HCOO]- 314.08948 179.2
[M+CH3COO]- 328.10513 171.2
[M+Na-2H]- 290.06595 169.6
[M]+ 269.09073 160.0
[M]- 269.09183 160.0
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.