CID 135883657

Ad 112a

Structural Information

Molecular Formula
C13H14ClN3O2
SMILES
C1=CC(=C[N+](=C1)COC[N+]2=CC=C(C=C2)/C=N/O)Cl
InChI
InChI=1S/C13H13ClN3O2/c14-13-2-1-5-17(9-13)11-19-10-16-6-3-12(4-7-16)8-15-18/h1-9H,10-11H2/q+1/p+1
InChIKey
QGWJSQVQRJGBIY-UHFFFAOYSA-O
Compound name
(NE)-N-[[1-[(3-chloropyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.07745 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.08473 158.3
[M+Na]+ 302.06667 177.3
[M+NH4]+ 297.11127 168.0
[M+K]+ 318.04061 170.3
[M-H]- 278.07017 165.3
[M+Na-2H]- 300.05212 169.6
[M]+ 279.07690 164.0
[M]- 279.07800 164.0
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.