CID 209127

19293-83-5

Structural Information

Molecular Formula
C14H16N4O2
SMILES
C1=CC(=C[N+](=C1)CC[N+]2=CC=CC(=C2)C(=O)N)C(=O)N
InChI
InChI=1S/C14H14N4O2/c15-13(19)11-3-1-5-17(9-11)7-8-18-6-2-4-12(10-18)14(16)20/h1-6,9-10H,7-8H2,(H2-2,15,16,19,20)/p+2
InChIKey
YGOBXPGLCYMXSE-UHFFFAOYSA-P
Compound name
1-[2-(3-carbamoylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

272.12732 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.13460 163.4
[M+Na]+ 295.11654 169.3
[M-H]- 271.12004 167.1
[M+NH4]+ 290.16114 174.6
[M+K]+ 311.09048 154.2
[M+H-H2O]+ 255.12458 159.4
[M+HCOO]- 317.12552 183.7
[M+CH3COO]- 331.14117 188.8
[M+Na-2H]- 293.10199 171.4
[M]+ 272.12677 158.4
[M]- 272.12787 158.4
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