CID 209129

1,1'-trimethylenebis(3-carbamoylpyridinium bromide) hydrate

Structural Information

Molecular Formula
C15H18N4O2
SMILES
C1=CC(=C[N+](=C1)CCC[N+]2=CC=CC(=C2)C(=O)N)C(=O)N
InChI
InChI=1S/C15H16N4O2/c16-14(20)12-4-1-6-18(10-12)8-3-9-19-7-2-5-13(11-19)15(17)21/h1-2,4-7,10-11H,3,8-9H2,(H2-2,16,17,20,21)/p+2
InChIKey
SELAYBBGWDVGIP-UHFFFAOYSA-P
Compound name
1-[3-(3-carbamoylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

286.14297 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.15025 162.6
[M+Na]+ 309.13219 177.9
[M+NH4]+ 304.17679 170.4
[M+K]+ 325.10613 173.9
[M-H]- 285.13569 168.8
[M+Na-2H]- 307.11764 171.4
[M]+ 286.14242 166.9
[M]- 286.14352 166.9
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