CID 3061431

Brn 5648570

Structural Information

Molecular Formula
C21H27N5O2
SMILES
CCCCCCN1CC(=O)N(CC1=O)CC2=CC=C(C=C2)NC3=NC=CC=N3
InChI
InChI=1S/C21H27N5O2/c1-2-3-4-5-13-25-15-20(28)26(16-19(25)27)14-17-7-9-18(10-8-17)24-21-22-11-6-12-23-21/h6-12H,2-5,13-16H2,1H3,(H,22,23,24)
InChIKey
OHBFIANODYUGDB-UHFFFAOYSA-N
Compound name
1-hexyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.21646 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.22374 196.5
[M+Na]+ 404.20568 201.3
[M-H]- 380.20918 199.5
[M+NH4]+ 399.25028 201.7
[M+K]+ 420.17962 194.4
[M+H-H2O]+ 364.21372 183.2
[M+HCOO]- 426.21466 211.5
[M+CH3COO]- 440.23031 222.9
[M+Na-2H]- 402.19113 198.0
[M]+ 381.21591 195.0
[M]- 381.21701 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

No patent data available for this compound.