CID 9588336

N,n'-hexamethylenebis(3-hydroxyiminomethylpyridinium bromide)

Structural Information

Molecular Formula
C18H24N4O2
SMILES
C1=CC(=C[N+](=C1)CCCCCC[N+]2=CC=CC(=C2)/C=N/O)/C=N/O
InChI
InChI=1S/C18H22N4O2/c23-19-13-17-7-5-11-21(15-17)9-3-1-2-4-10-22-12-6-8-18(16-22)14-20-24/h5-8,11-16H,1-4,9-10H2/p+2/b19-13+,20-14+
InChIKey
XLPSSZSJKJDCFX-IWGRKNQJSA-P
Compound name
(NE)-N-[[1-[6-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.1899 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.19718 181.5
[M+Na]+ 351.17912 186.2
[M-H]- 327.18262 185.3
[M+NH4]+ 346.22372 191.2
[M+K]+ 367.15306 170.0
[M+H-H2O]+ 311.18716 176.2
[M+HCOO]- 373.18810 203.5
[M+CH3COO]- 387.20375 199.3
[M+Na-2H]- 349.16457 191.7
[M]+ 328.18935 180.8
[M]- 328.19045 180.8
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.