CID 156652

4-(methylnitrosamino)-1-(3-pyridyl-n-oxide)-1-butanone

Structural Information

Molecular Formula
C10H13N3O3
SMILES
CN(CCCC(=O)C1=C[N+](=CC=C1)[O-])N=O
InChI
InChI=1S/C10H13N3O3/c1-12(11-15)6-3-5-10(14)9-4-2-7-13(16)8-9/h2,4,7-8H,3,5-6H2,1H3
InChIKey
KRRWRVSPMYAJPF-UHFFFAOYSA-N
Compound name
N-methyl-N-[4-(1-oxidopyridin-1-ium-3-yl)-4-oxobutyl]nitrous amide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

223.09569 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.10297 147.4
[M+Na]+ 246.08491 153.5
[M-H]- 222.08841 151.0
[M+NH4]+ 241.12951 163.8
[M+K]+ 262.05885 148.7
[M+H-H2O]+ 206.09295 144.2
[M+HCOO]- 268.09389 173.4
[M+CH3COO]- 282.10954 188.8
[M+Na-2H]- 244.07036 155.2
[M]+ 223.09514 148.5
[M]- 223.09624 148.5
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