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 162.6
[M+Na]+ 305.05662 167.6
[M-H]- 281.06012 163.3
[M+NH4]+ 300.10122 176.1
[M+K]+ 321.03056 165.2
[M+H-H2O]+ 265.06466 155.3
[M+HCOO]- 327.06560 176.3
[M+CH3COO]- 341.08125 198.2
[M+Na-2H]- 303.04207 161.3
[M]+ 282.06685 164.9
[M]- 282.06795 164.9
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