CID 135412838

S 47 (pharmaceutical)

Structural Information

Molecular Formula
C13H15N3O2
SMILES
C1=CC=[N+](C=C1)COC[N+]2=CC=CC=C2/C=N/O
InChI
InChI=1S/C13H14N3O2/c17-14-10-13-6-2-5-9-16(13)12-18-11-15-7-3-1-4-8-15/h1-10H,11-12H2/q+1/p+1
InChIKey
GUFPJKPOPYWLSP-UHFFFAOYSA-O
Compound name
(NE)-N-[[1-(pyridin-1-ium-1-ylmethoxymethyl)pyridin-1-ium-2-yl]methylidene]hydroxylamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.11642 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.12370 157.7
[M+Na]+ 268.10564 164.4
[M-H]- 244.10914 162.0
[M+NH4]+ 263.15024 170.9
[M+K]+ 284.07958 149.9
[M+H-H2O]+ 228.11368 153.5
[M+HCOO]- 290.11462 180.3
[M+CH3COO]- 304.13027 180.4
[M+Na-2H]- 266.09109 170.4
[M]+ 245.11587 156.5
[M]- 245.11697 156.5
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.