CID 5276793

Schembl13329957

Structural Information

Molecular Formula
C22H32N4
SMILES
CCCCCCCCNC1=NC(=CC(=N1)N2CCCC2)C3=CC=CC=C3
InChI
InChI=1S/C22H32N4/c1-2-3-4-5-6-10-15-23-22-24-20(19-13-8-7-9-14-19)18-21(25-22)26-16-11-12-17-26/h7-9,13-14,18H,2-6,10-12,15-17H2,1H3,(H,23,24,25)
InChIKey
AOQDNMLFKSIVGM-UHFFFAOYSA-N
Compound name
N-octyl-4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

352.2627 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.26998 188.9
[M+Na]+ 375.25192 192.0
[M-H]- 351.25542 192.9
[M+NH4]+ 370.29652 198.6
[M+K]+ 391.22586 185.4
[M+H-H2O]+ 335.25996 176.6
[M+HCOO]- 397.26090 206.8
[M+CH3COO]- 411.27655 217.3
[M+Na-2H]- 373.23737 189.5
[M]+ 352.26215 187.5
[M]- 352.26325 187.5
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