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]+ 273.134596 163.4
[M+Na]+ 295.116538 169.3
[M-H]- 271.120044 167.1
[M+NH4]+ 290.161143 174.6
[M+K]+ 311.090478 154.2
[M+H-H2O]+ 255.124580 159.4
[M+HCOO]- 317.125521 183.7
[M+CH3COO]- 331.141171 188.8
[M+Na-2H]- 293.101986 171.4
[M]+ 272.12677142 158.4
[M]- 272.12786858 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