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 172.5
[M+Na]+ 323.14785 177.5
[M-H]- 299.15135 175.9
[M+NH4]+ 318.19245 182.6
[M+K]+ 339.12179 162.1
[M+H-H2O]+ 283.15589 168.1
[M+HCOO]- 345.15683 192.1
[M+CH3COO]- 359.17248 194.7
[M+Na-2H]- 321.13330 179.6
[M]+ 300.15808 168.3
[M]- 300.15918 168.3
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