CID 135015

2,4-pyrimidinediamine, 5-phenyl-6-(phenylmethyl)-

Structural Information

Molecular Formula
C17H16N4
SMILES
C1=CC=C(C=C1)CC2=C(C(=NC(=N2)N)N)C3=CC=CC=C3
InChI
InChI=1S/C17H16N4/c18-16-15(13-9-5-2-6-10-13)14(20-17(19)21-16)11-12-7-3-1-4-8-12/h1-10H,11H2,(H4,18,19,20,21)
InChIKey
QDWJCZSWOFJJHM-UHFFFAOYSA-N
Compound name
6-benzyl-5-phenylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

276.13748 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.14476 165.4
[M+Na]+ 299.12670 173.3
[M-H]- 275.13020 171.8
[M+NH4]+ 294.17130 177.4
[M+K]+ 315.10064 166.4
[M+H-H2O]+ 259.13474 154.9
[M+HCOO]- 321.13568 188.1
[M+CH3COO]- 335.15133 176.2
[M+Na-2H]- 297.11215 171.4
[M]+ 276.13693 161.8
[M]- 276.13803 161.8
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

No patent data available for this compound.