CID 85607

Nicotinic anhydride

Structural Information

Molecular Formula
C12H8N2O3
SMILES
C1=CC(=CN=C1)C(=O)OC(=O)C2=CN=CC=C2
InChI
InChI=1S/C12H8N2O3/c15-11(9-3-1-5-13-7-9)17-12(16)10-4-2-6-14-8-10/h1-8H
InChIKey
VPODXHOUBDCEHN-UHFFFAOYSA-N
Compound name
pyridine-3-carbonyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

361
Patents

228.0535 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.06078 147.6
[M+Na]+ 251.04272 155.0
[M-H]- 227.04622 151.6
[M+NH4]+ 246.08732 162.0
[M+K]+ 267.01666 152.6
[M+H-H2O]+ 211.05076 138.5
[M+HCOO]- 273.05170 169.0
[M+CH3COO]- 287.06735 186.3
[M+Na-2H]- 249.02817 154.6
[M]+ 228.05295 148.3
[M]- 228.05405 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