CID 208928

Eptapirone

Structural Information

Molecular Formula
C16H23N7O2
SMILES
CN1C(=O)C=NN(C1=O)CCCCN2CCN(CC2)C3=NC=CC=N3
InChI
InChI=1S/C16H23N7O2/c1-20-14(24)13-19-23(16(20)25)8-3-2-7-21-9-11-22(12-10-21)15-17-5-4-6-18-15/h4-6,13H,2-3,7-12H2,1H3
InChIKey
NMYAHEULKSYAPP-UHFFFAOYSA-N
Compound name
4-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2,4-triazine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

652
Patents

345.1913 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.19858 188.8
[M+Na]+ 368.18052 196.7
[M-H]- 344.18402 188.5
[M+NH4]+ 363.22512 191.7
[M+K]+ 384.15446 189.5
[M+H-H2O]+ 328.18856 174.7
[M+HCOO]- 390.18950 199.9
[M+CH3COO]- 404.20515 195.5
[M+Na-2H]- 366.16597 191.6
[M]+ 345.19075 187.5
[M]- 345.19185 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

literature stripe

Patent stripe

patents stripe