CID 28819555

Ethyl 1-(3-nitrophenyl)-6-oxo-1,4,5,6-tetrahydro-1,2,4-triazine-3-carboxylate

Structural Information

Molecular Formula
C12H12N4O5
SMILES
CCOC(=O)C1=NCC(=O)N(N1)C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H12N4O5/c1-2-21-12(18)11-13-7-10(17)15(14-11)8-4-3-5-9(6-8)16(19)20/h3-6H,2,7H2,1H3,(H,13,14)
InChIKey
FPZSNWXAINCYMQ-UHFFFAOYSA-N
Compound name
ethyl 1-(3-nitrophenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.08078 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.08806 162.2
[M+Na]+ 315.07000 168.1
[M-H]- 291.07350 163.7
[M+NH4]+ 310.11460 171.5
[M+K]+ 331.04394 160.9
[M+H-H2O]+ 275.07804 157.1
[M+HCOO]- 337.07898 179.8
[M+CH3COO]- 351.09463 191.8
[M+Na-2H]- 313.05545 168.0
[M]+ 292.08023 159.1
[M]- 292.08133 159.1
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.