CID 135524617

Hs 6

Structural Information

Molecular Formula
C14H16N4O3
SMILES
C1=CC=[N+](C(=C1)/C=N/O)COC[N+]2=CC=CC(=C2)C(=O)N
InChI
InChI=1S/C14H14N4O3/c15-14(19)12-4-3-6-17(9-12)10-21-11-18-7-2-1-5-13(18)8-16-20/h1-9H,10-11H2,(H-,15,19)/p+2
InChIKey
ISLPJUYABPVMCR-UHFFFAOYSA-P
Compound name
1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

23
References

129
Patents

288.12225 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.129526 166.4
[M+Na]+ 311.111468 172.4
[M-H]- 287.114974 170.5
[M+NH4]+ 306.156073 177.2
[M+K]+ 327.085408 157.7
[M+H-H2O]+ 271.119510 161.9
[M+HCOO]- 333.120451 188.4
[M+CH3COO]- 347.136101 190.1
[M+Na-2H]- 309.096916 176.7
[M]+ 288.12170142 164.2
[M]- 288.12279858 164.2
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.