CID 2560417

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

Structural Information

Molecular Formula
C9H5F3N2O3S
SMILES
C1=C(C(=C(NC1=O)SCC(=O)O)C#N)C(F)(F)F
InChI
InChI=1S/C9H5F3N2O3S/c10-9(11,12)5-1-6(15)14-8(4(5)2-13)18-3-7(16)17/h1H,3H2,(H,14,15)(H,16,17)
InChIKey
BCKNFHHFPMZJJF-UHFFFAOYSA-N
Compound name
2-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

4
Patents

277.99728 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.00456 154.8
[M+Na]+ 300.98650 165.4
[M-H]- 276.99000 151.6
[M+NH4]+ 296.03110 167.3
[M+K]+ 316.96044 161.6
[M+H-H2O]+ 260.99454 140.3
[M+HCOO]- 322.99548 162.5
[M+CH3COO]- 337.01113 201.9
[M+Na-2H]- 298.97195 154.8
[M]+ 277.99673 147.8
[M]- 277.99783 147.8
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