CID 693996

Ccci-01

Structural Information

Molecular Formula
C11H9N3O4
SMILES
C1=CC(=CN=C1)CNC(=O)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C11H9N3O4/c15-11(9-3-4-10(18-9)14(16)17)13-7-8-2-1-5-12-6-8/h1-6H,7H2,(H,13,15)
InChIKey
OBZHOVWNZIVCCZ-UHFFFAOYSA-N
Compound name
5-nitro-N-(pyridin-3-ylmethyl)furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

103
Patents

247.05931 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.06659 150.9
[M+Na]+ 270.04853 156.9
[M-H]- 246.05203 157.4
[M+NH4]+ 265.09313 165.5
[M+K]+ 286.02247 151.8
[M+H-H2O]+ 230.05657 147.4
[M+HCOO]- 292.05751 176.5
[M+CH3COO]- 306.07316 186.3
[M+Na-2H]- 268.03398 159.1
[M]+ 247.05876 150.4
[M]- 247.05986 150.4
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