CID 260321

2440-80-4

Structural Information

Molecular Formula
C21H24N4
SMILES
C1=CC=C(C=C1)CCCCC2=C(N=C(N=C2N)N)CC3=CC=CC=C3
InChI
InChI=1S/C21H24N4/c22-20-18(14-8-7-11-16-9-3-1-4-10-16)19(24-21(23)25-20)15-17-12-5-2-6-13-17/h1-6,9-10,12-13H,7-8,11,14-15H2,(H4,22,23,24,25)
InChIKey
HUPMNOPXQPCXMA-UHFFFAOYSA-N
Compound name
6-benzyl-5-(4-phenylbutyl)pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.2001 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.20738 182.7
[M+Na]+ 355.18932 188.7
[M-H]- 331.19282 188.3
[M+NH4]+ 350.23392 192.3
[M+K]+ 371.16326 181.0
[M+H-H2O]+ 315.19736 171.3
[M+HCOO]- 377.19830 204.0
[M+CH3COO]- 391.21395 191.7
[M+Na-2H]- 353.17477 186.6
[M]+ 332.19955 180.3
[M]- 332.20065 180.3
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.