CID 24844485

Methyl 3-(2-acetylthiomethylpropionamido)picolinate

Structural Information

Molecular Formula
C13H16N2O4S
SMILES
CC(=O)SC(C)(C)C(=O)NC1=C(N=CC=C1)C(=O)OC
InChI
InChI=1S/C13H16N2O4S/c1-8(16)20-13(2,3)12(18)15-9-6-5-7-14-10(9)11(17)19-4/h5-7H,1-4H3,(H,15,18)
InChIKey
UZMKNQLJMKVDIC-UHFFFAOYSA-N
Compound name
methyl 3-[(2-acetylsulfanyl-2-methylpropanoyl)amino]pyridine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

296.08307 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.09035 167.0
[M+Na]+ 319.07229 172.8
[M-H]- 295.07579 169.3
[M+NH4]+ 314.11689 181.0
[M+K]+ 335.04623 171.0
[M+H-H2O]+ 279.08033 159.9
[M+HCOO]- 341.08127 181.5
[M+CH3COO]- 355.09692 202.3
[M+Na-2H]- 317.05774 167.8
[M]+ 296.08252 171.6
[M]- 296.08362 171.6
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

patents stripe