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

5
Patents

381.21646 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.223736 196.5
[M+Na]+ 404.205678 201.3
[M-H]- 380.209184 199.5
[M+NH4]+ 399.250283 201.7
[M+K]+ 420.179618 194.4
[M+H-H2O]+ 364.213720 183.2
[M+HCOO]- 426.214661 211.5
[M+CH3COO]- 440.230311 222.9
[M+Na-2H]- 402.191126 198.0
[M]+ 381.21591142 195.0
[M]- 381.21700858 195.0
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

patents stripe