CID 43085409

2-{[1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]sulfanyl}pyridine-3-carboxylic acid

Structural Information

Molecular Formula
C13H16N2O3S
SMILES
CC(C(=O)N1CCCC1)SC2=C(C=CC=N2)C(=O)O
InChI
InChI=1S/C13H16N2O3S/c1-9(12(16)15-7-2-3-8-15)19-11-10(13(17)18)5-4-6-14-11/h4-6,9H,2-3,7-8H2,1H3,(H,17,18)
InChIKey
QYHDRWXPIQFSQN-UHFFFAOYSA-N
Compound name
2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.08817 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.09545 164.0
[M+Na]+ 303.07739 169.3
[M-H]- 279.08089 166.5
[M+NH4]+ 298.12199 178.4
[M+K]+ 319.05133 166.4
[M+H-H2O]+ 263.08543 156.5
[M+HCOO]- 325.08637 175.5
[M+CH3COO]- 339.10202 193.7
[M+Na-2H]- 301.06284 160.9
[M]+ 280.08762 163.7
[M]- 280.08872 163.7
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

No patent data available for this compound.