CID 135871388

1,1'-(1,4-phenylenedimethylene)bis(4-formylpyridinium bromide) dioxime

Structural Information

Molecular Formula
C20H20N4O2
SMILES
C1=CC(=CC=C1C[N+]2=CC=C(C=C2)/C=N/O)C[N+]3=CC=C(C=C3)/C=N/O
InChI
InChI=1S/C20H18N4O2/c25-21-13-17-5-9-23(10-6-17)15-19-1-2-20(4-3-19)16-24-11-7-18(8-12-24)14-22-26/h1-14H,15-16H2/p+2
InChIKey
ZCTXBFOYIFMVCY-UHFFFAOYSA-P
Compound name
(NE)-N-[[1-[[4-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

89
Patents

348.15863 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.165906 187.9
[M+Na]+ 371.147848 193.6
[M-H]- 347.151354 195.2
[M+NH4]+ 366.192453 196.3
[M+K]+ 387.121788 176.2
[M+H-H2O]+ 331.155890 181.4
[M+HCOO]- 393.156831 210.2
[M+CH3COO]- 407.172481 202.5
[M+Na-2H]- 369.133296 198.5
[M]+ 348.15808142 185.7
[M]- 348.15917858 185.7
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.