CID 3060250

Brn 5648324

Structural Information

Molecular Formula
C21H27N5O2
SMILES
CCCCCCN1CCN(C(=O)C1=O)CC2=CC=C(C=C2)NC3=NC=CC=N3
InChI
InChI=1S/C21H27N5O2/c1-2-3-4-5-13-25-14-15-26(20(28)19(25)27)16-17-7-9-18(10-8-17)24-21-22-11-6-12-23-21/h6-12H,2-5,13-16H2,1H3,(H,22,23,24)
InChIKey
PPCVRMHOVOHVJF-UHFFFAOYSA-N
Compound name
1-hexyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

381.21646 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.22374 195.9
[M+Na]+ 404.20568 208.8
[M+NH4]+ 399.25028 200.6
[M+K]+ 420.17962 200.8
[M-H]- 380.20918 199.5
[M+Na-2H]- 402.19113 202.9
[M]+ 381.21591 198.5
[M]- 381.21701 198.5
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