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 149.0
[M+Na]+ 245.03552 159.8
[M-H]- 221.03902 150.8
[M+NH4]+ 240.08012 164.7
[M+K]+ 261.00946 156.8
[M+H-H2O]+ 205.04356 136.5
[M+HCOO]- 267.04450 161.6
[M+CH3COO]- 281.06015 198.5
[M+Na-2H]- 243.02097 149.7
[M]+ 222.04575 147.2
[M]- 222.04685 147.2
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