CID 1580211

2-[(3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl]acetic acid

Structural Information

Molecular Formula
C10H10N2O2S
SMILES
CC1=CC(=NC(=C1C#N)SCC(=O)O)C
InChI
InChI=1S/C10H10N2O2S/c1-6-3-7(2)12-10(8(6)4-11)15-5-9(13)14/h3H,5H2,1-2H3,(H,13,14)
InChIKey
PPAQOKSJTBXIOC-UHFFFAOYSA-N
Compound name
2-(3-cyano-4,6-dimethylpyridin-2-yl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

222.0463 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.05358 142.8
[M+Na]+ 245.03552 154.1
[M+NH4]+ 240.08012 146.6
[M+K]+ 261.00946 144.5
[M-H]- 221.03902 136.3
[M+Na-2H]- 243.02097 145.1
[M]+ 222.04575 142.0
[M]- 222.04685 142.0
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