CID 209131

19293-85-7

Structural Information

Molecular Formula
C16H20N4O2
SMILES
C1=CC(=C[N+](=C1)CCCC[N+]2=CC=CC(=C2)C(=O)N)C(=O)N
InChI
InChI=1S/C16H18N4O2/c17-15(21)13-5-3-9-19(11-13)7-1-2-8-20-10-4-6-14(12-20)16(18)22/h3-6,9-12H,1-2,7-8H2,(H2-2,17,18,21,22)/p+2
InChIKey
MZVFSRSMUOVAGM-UHFFFAOYSA-P
Compound name
1-[4-(3-carbamoylpyridin-1-ium-1-yl)butyl]pyridin-1-ium-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

300.15863 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.16591 167.1
[M+Na]+ 323.14785 182.2
[M+NH4]+ 318.19245 174.7
[M+K]+ 339.12179 177.9
[M-H]- 299.15135 173.3
[M+Na-2H]- 321.13330 175.6
[M]+ 300.15808 171.4
[M]- 300.15918 171.4
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