CID 115108

4-(methylnitrosamino)-4-(3-pyridyl)butyric acid

Structural Information

Molecular Formula
C10H13N3O3
SMILES
CN(C(CCC(=O)O)C1=CN=CC=C1)N=O
InChI
InChI=1S/C10H13N3O3/c1-13(12-16)9(4-5-10(14)15)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3,(H,14,15)
InChIKey
NZSNJPDBPMIBSP-UHFFFAOYSA-N
Compound name
4-[methyl(nitroso)amino]-4-pyridin-3-ylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

216
Patents

223.09569 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.102966 147.9
[M+Na]+ 246.084908 153.1
[M-H]- 222.088414 151.3
[M+NH4]+ 241.129513 164.2
[M+K]+ 262.058848 153.5
[M+H-H2O]+ 206.092950 139.7
[M+HCOO]- 268.093891 172.5
[M+CH3COO]- 282.109541 196.4
[M+Na-2H]- 244.070356 153.2
[M]+ 223.09514142 150.0
[M]- 223.09623858 150.0
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