CID 3073633

151092-59-0

Structural Information

Molecular Formula
C16H19N5O4
SMILES
C1CN(CC=C1C2=NCC(=O)NN2)CC(C3=CC=C(C=C3)[N+](=O)[O-])O
InChI
InChI=1S/C16H19N5O4/c22-14(11-1-3-13(4-2-11)21(24)25)10-20-7-5-12(6-8-20)16-17-9-15(23)18-19-16/h1-5,14,22H,6-10H2,(H,17,19)(H,18,23)
InChIKey
JATDMXSWMBXVSZ-UHFFFAOYSA-N
Compound name
3-[1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-2,5-dihydro-1H-1,2,4-triazin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

345.1437 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.15098 177.6
[M+Na]+ 368.13292 179.5
[M-H]- 344.13642 177.3
[M+NH4]+ 363.17752 181.2
[M+K]+ 384.10686 169.3
[M+H-H2O]+ 328.14096 170.8
[M+HCOO]- 390.14190 187.5
[M+CH3COO]- 404.15755 198.3
[M+Na-2H]- 366.11837 181.5
[M]+ 345.14315 166.8
[M]- 345.14425 166.8
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