CID 459823

Akos017552219

Structural Information

Molecular Formula
C16H14N4
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)NC3=NC(=NC=C3)N
InChI
InChI=1S/C16H14N4/c17-16-18-11-10-15(20-16)19-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11H,(H3,17,18,19,20)
InChIKey
VDBVAHGMPZZRNV-UHFFFAOYSA-N
Compound name
4-N-(4-phenylphenyl)pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.12186 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.12914 159.4
[M+Na]+ 285.11108 166.7
[M-H]- 261.11458 166.1
[M+NH4]+ 280.15568 171.9
[M+K]+ 301.08502 160.4
[M+H-H2O]+ 245.11912 148.9
[M+HCOO]- 307.12006 183.1
[M+CH3COO]- 321.13571 170.5
[M+Na-2H]- 283.09653 167.8
[M]+ 262.12131 156.0
[M]- 262.12241 156.0
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.