CID 21779

Ampyrimine

Structural Information

Molecular Formula
C12H11N7
SMILES
C1=CC=C(C=C1)C2=C3C(=NC(=NC3=NC(=N2)N)N)N
InChI
InChI=1S/C12H11N7/c13-9-7-8(6-4-2-1-3-5-6)16-11(14)18-10(7)19-12(15)17-9/h1-5H,(H6,13,14,15,16,17,18,19)
InChIKey
KTPVSQNBBGUGAJ-UHFFFAOYSA-N
Compound name
5-phenylpyrimido[4,5-d]pyrimidine-2,4,7-triamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

93
Patents

253.10759 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.114866 158.4
[M+Na]+ 276.096808 169.0
[M-H]- 252.100314 160.7
[M+NH4]+ 271.141413 169.9
[M+K]+ 292.070748 162.4
[M+H-H2O]+ 236.104850 148.4
[M+HCOO]- 298.105791 179.1
[M+CH3COO]- 312.121441 169.2
[M+Na-2H]- 274.082256 166.9
[M]+ 253.10704142 154.7
[M]- 253.10813858 154.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe