CID 5276803

Schembl13329973

Structural Information

Molecular Formula
C26H34N4
SMILES
CCCCCCCCNC1=NC(=CC(=N1)NCCC2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C26H34N4/c1-2-3-4-5-6-13-19-28-26-29-24(23-16-11-8-12-17-23)21-25(30-26)27-20-18-22-14-9-7-10-15-22/h7-12,14-17,21H,2-6,13,18-20H2,1H3,(H2,27,28,29,30)
InChIKey
YFKUKZPPEFLCRB-UHFFFAOYSA-N
Compound name
2-N-octyl-6-phenyl-4-N-(2-phenylethyl)pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

402.27835 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.28563 202.0
[M+Na]+ 425.26757 204.5
[M-H]- 401.27107 207.0
[M+NH4]+ 420.31217 208.8
[M+K]+ 441.24151 196.4
[M+H-H2O]+ 385.27561 189.0
[M+HCOO]- 447.27655 222.7
[M+CH3COO]- 461.29220 230.9
[M+Na-2H]- 423.25302 206.0
[M]+ 402.27780 202.6
[M]- 402.27890 202.6
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

patents stripe