CID 659996

5-cyano-6-(methylsulfanyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid

Structural Information

Molecular Formula
C8H6N2O3S
SMILES
CSC1=C(C=C(C(=O)N1)C(=O)O)C#N
InChI
InChI=1S/C8H6N2O3S/c1-14-7-4(3-9)2-5(8(12)13)6(11)10-7/h2H,1H3,(H,10,11)(H,12,13)
InChIKey
DHWIFHCOMJIINQ-UHFFFAOYSA-N
Compound name
5-cyano-6-methylsulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

52
Patents

210.00992 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.01720 146.0
[M+Na]+ 232.99914 157.1
[M-H]- 209.00264 146.8
[M+NH4]+ 228.04374 161.3
[M+K]+ 248.97308 153.8
[M+H-H2O]+ 193.00718 133.8
[M+HCOO]- 255.00812 158.1
[M+CH3COO]- 269.02377 192.1
[M+Na-2H]- 230.98459 147.0
[M]+ 210.00937 142.5
[M]- 210.01047 142.5
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