CID 3063378

100637-33-0

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₄S

SMILES

CC(CSC(=O)C)C(=O)NC1=C(N=CC=C1)C(=O)O

InChI

InChI=1S/C12H14N2O4S/c1-7(6-19-8(2)15)11(16)14-9-4-3-5-13-10(9)12(17)18/h3-5,7H,6H2,1-2H3,(H,14,16)(H,17,18)

InChIKey

VTWPSLSBLUXLHO-UHFFFAOYSA-N

Compound name

3-[(3-acetylsulfanyl-2-methylpropanoyl)amino]pyridine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 282.0674 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	283.074676	162.6
[M+Na]+	305.056618	167.6
[M-H]-	281.060124	163.3
[M+NH4]+	300.101223	176.1
[M+K]+	321.030558	165.2
[M+H-H2O]+	265.064660	155.3
[M+HCOO]-	327.065601	176.3
[M+CH3COO]-	341.081251	198.2
[M+Na-2H]-	303.042066	161.3
[M]+	282.06685142	164.9
[M]-	282.06794858	164.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe