CID 516683

Chembl369237

Structural Information

Molecular Formula
C12H15N5O
SMILES
COC1=CC=C(C=C1)CNC2=CN=C(N=C2N)N
InChI
InChI=1S/C12H15N5O/c1-18-9-4-2-8(3-5-9)6-15-10-7-16-12(14)17-11(10)13/h2-5,7,15H,6H2,1H3,(H4,13,14,16,17)
InChIKey
AUACRCYTCOSLMP-UHFFFAOYSA-N
Compound name
5-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4,5-triamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

245.12766 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.13494 154.9
[M+Na]+ 268.11688 162.7
[M-H]- 244.12038 158.8
[M+NH4]+ 263.16148 168.5
[M+K]+ 284.09082 158.5
[M+H-H2O]+ 228.12492 145.6
[M+HCOO]- 290.12586 179.4
[M+CH3COO]- 304.14151 200.9
[M+Na-2H]- 266.10233 161.4
[M]+ 245.12711 152.9
[M]- 245.12821 152.9
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.