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]+ 293.088056 162.2
[M+Na]+ 315.069998 168.1
[M-H]- 291.073504 163.7
[M+NH4]+ 310.114603 171.5
[M+K]+ 331.043938 160.9
[M+H-H2O]+ 275.078040 157.1
[M+HCOO]- 337.078981 179.8
[M+CH3COO]- 351.094631 191.8
[M+Na-2H]- 313.055446 168.0
[M]+ 292.08023142 159.1
[M]- 292.08132858 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.