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

2
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

patents stripe