CID 135705601

2-(3-(4-formylpyridinio)propyl)isoquinolium dibromide oxime

Structural Information

Molecular Formula
C18H19N3O
SMILES
C1=CC=C2C=[N+](C=CC2=C1)CCC[N+]3=CC=C(C=C3)/C=N/O
InChI
InChI=1S/C18H18N3O/c22-19-14-16-6-11-20(12-7-16)9-3-10-21-13-8-17-4-1-2-5-18(17)15-21/h1-2,4-8,11-15H,3,9-10H2/q+1/p+1
InChIKey
KQDWYXLHHVGOHE-UHFFFAOYSA-O
Compound name
(NE)-N-[[1-(3-isoquinolin-2-ium-2-ylpropyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

293.1528 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.160076 173.7
[M+Na]+ 316.142018 180.3
[M-H]- 292.145524 178.6
[M+NH4]+ 311.186623 185.9
[M+K]+ 332.115958 163.5
[M+H-H2O]+ 276.150060 168.6
[M+HCOO]- 338.151001 193.9
[M+CH3COO]- 352.166651 192.2
[M+Na-2H]- 314.127466 185.9
[M]+ 293.15225142 172.0
[M]- 293.15334858 172.0
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.