CID 911641

2-[(3-cyano-4-methyl-6-oxo-1,6-dihydropyridin-2-yl)sulfanyl]acetic acid

Structural Information

Molecular Formula
C9H8N2O3S
SMILES
CC1=CC(=O)NC(=C1C#N)SCC(=O)O
InChI
InChI=1S/C9H8N2O3S/c1-5-2-7(12)11-9(6(5)3-10)15-4-8(13)14/h2H,4H2,1H3,(H,11,12)(H,13,14)
InChIKey
DEWBOXOLIKKUKF-UHFFFAOYSA-N
Compound name
2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3
Patents

224.02556 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.03284 149.7
[M+Na]+ 247.01478 160.5
[M-H]- 223.01828 150.4
[M+NH4]+ 242.05938 164.5
[M+K]+ 262.98872 156.9
[M+H-H2O]+ 207.02282 137.4
[M+HCOO]- 269.02376 161.6
[M+CH3COO]- 283.03941 194.8
[M+Na-2H]- 245.00023 150.4
[M]+ 224.02501 146.5
[M]- 224.02611 146.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe