CID 135539053

K027

Structural Information

Molecular Formula
C15H18N4O2
SMILES
C1=C[N+](=CC=C1/C=N/O)CCC[N+]2=CC=C(C=C2)C(=O)N
InChI
InChI=1S/C15H16N4O2/c16-15(20)14-4-10-19(11-5-14)7-1-6-18-8-2-13(3-9-18)12-17-21/h2-5,8-12H,1,6-7H2,(H-,16,20)/p+2
InChIKey
KCCVYOKFPFWMQG-UHFFFAOYSA-P
Compound name
1-[3-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

1
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

literature stripe

Patent stripe

patents stripe