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-dimethyl-2-pyridinyl)sulfanyl]acetic 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]+ 223.053576 149.0
[M+Na]+ 245.035518 159.8
[M-H]- 221.039024 150.8
[M+NH4]+ 240.080123 164.7
[M+K]+ 261.009458 156.8
[M+H-H2O]+ 205.043560 136.5
[M+HCOO]- 267.044501 161.6
[M+CH3COO]- 281.060151 198.5
[M+Na-2H]- 243.020966 149.7
[M]+ 222.04575142 147.2
[M]- 222.04684858 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