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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.07468 162.8
[M+Na]+ 305.05662 170.5
[M+NH4]+ 300.10122 167.4
[M+K]+ 321.03056 166.2
[M-H]- 281.06012 161.4
[M+Na-2H]- 303.04207 165.0
[M]+ 282.06685 163.4
[M]- 282.06795 163.4
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