CID 150097

Nnal-n-oxide

Structural Information

Molecular Formula
C10H15N3O3
SMILES
CN(CCCC(C1=C[N+](=CC=C1)[O-])O)N=O
InChI
InChI=1S/C10H15N3O3/c1-12(11-15)6-3-5-10(14)9-4-2-7-13(16)8-9/h2,4,7-8,10,14H,3,5-6H2,1H3
InChIKey
DKBKTKUNVONEGX-UHFFFAOYSA-N
Compound name
N-[4-hydroxy-4-(1-oxidopyridin-1-ium-3-yl)butyl]-N-methylnitrous amide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

13
Patents

225.11134 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.118616 148.3
[M+Na]+ 248.100558 153.7
[M-H]- 224.104064 150.5
[M+NH4]+ 243.145163 164.0
[M+K]+ 264.074498 148.6
[M+H-H2O]+ 208.108600 145.3
[M+HCOO]- 270.109541 172.7
[M+CH3COO]- 284.125191 187.0
[M+Na-2H]- 246.086006 155.6
[M]+ 225.11079142 148.2
[M]- 225.11188858 148.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe