CID 3947324

7477-70-5

Structural Information

Molecular Formula
C12H10N3O3
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)C[N+]2=CC=NC=C2
InChI
InChI=1S/C12H10N3O3/c16-12(9-14-6-4-13-5-7-14)10-2-1-3-11(8-10)15(17)18/h1-8H,9H2/q+1
InChIKey
ROFLKTLMVNKCAV-UHFFFAOYSA-N
Compound name
1-(3-nitrophenyl)-2-pyrazin-1-ium-1-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

244.07222 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.07950 154.1
[M+Na]+ 267.06144 160.4
[M-H]- 243.06494 158.5
[M+NH4]+ 262.10604 166.7
[M+K]+ 283.03538 147.8
[M+H-H2O]+ 227.06948 152.1
[M+HCOO]- 289.07042 176.2
[M+CH3COO]- 303.08607 179.8
[M+Na-2H]- 265.04689 164.9
[M]+ 244.07167 151.1
[M]- 244.07277 151.1
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

patents stripe