CID 135926960

Bdb-36

Structural Information

Molecular Formula
C20H19N3O3
SMILES
C1=CC=C(C=C1)C(=O)C2=C[N+](=CC=C2)COC[N+]3=CC=C(C=C3)/C=N/O
InChI
InChI=1S/C20H18N3O3/c24-20(18-5-2-1-3-6-18)19-7-4-10-23(14-19)16-26-15-22-11-8-17(9-12-22)13-21-25/h1-14H,15-16H2/q+1/p+1
InChIKey
KWJDPAQSRBANFV-UHFFFAOYSA-O
Compound name
[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.14264 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.14992 180.8
[M+Na]+ 372.13186 199.5
[M+NH4]+ 367.17646 189.2
[M+K]+ 388.10580 192.6
[M-H]- 348.13536 189.4
[M+Na-2H]- 370.11731 193.3
[M]+ 349.14209 186.6
[M]- 349.14319 186.6
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.