CID 122712

4-nitrophenyl pyrazinoate

Structural Information

Molecular Formula
C11H7N3O4
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OC(=O)C2=NC=CN=C2
InChI
InChI=1S/C11H7N3O4/c15-11(10-7-12-5-6-13-10)18-9-3-1-8(2-4-9)14(16)17/h1-7H
InChIKey
BCDUISSCCYHFOP-UHFFFAOYSA-N
Compound name
(4-nitrophenyl) pyrazine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

245.04366 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.05094 149.0
[M+Na]+ 268.03288 156.0
[M-H]- 244.03638 153.5
[M+NH4]+ 263.07748 162.1
[M+K]+ 284.00682 149.7
[M+H-H2O]+ 228.04092 144.4
[M+HCOO]- 290.04186 172.4
[M+CH3COO]- 304.05751 184.3
[M+Na-2H]- 266.01833 158.5
[M]+ 245.04311 148.3
[M]- 245.04421 148.3
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