CID 135959050

3-carbamoyl-4'-formyl-1,1'-trimethylenedipyridinium dibromide 4'-oxime

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.14297 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.15025 168.0
[M+Na]+ 309.13219 173.8
[M-H]- 285.13569 172.0
[M+NH4]+ 304.17679 179.1
[M+K]+ 325.10613 158.4
[M+H-H2O]+ 269.14023 163.6
[M+HCOO]- 331.14117 189.6
[M+CH3COO]- 345.15682 191.0
[M+Na-2H]- 307.11764 177.7
[M]+ 286.14242 164.9
[M]- 286.14352 164.9
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

No patent data available for this compound.