CID 2736091

2-[(2,6-dichloropyridin-4-yl)thio]acetic acid

Structural Information

Molecular Formula
C7H5Cl2NO2S
SMILES
C1=C(C=C(N=C1Cl)Cl)SCC(=O)O
InChI
InChI=1S/C7H5Cl2NO2S/c8-5-1-4(2-6(9)10-5)13-3-7(11)12/h1-2H,3H2,(H,11,12)
InChIKey
RMEPHJNBCRKTHN-UHFFFAOYSA-N
Compound name
2-(2,6-dichloropyridin-4-yl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

236.9418 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.94908 139.5
[M+Na]+ 259.93102 149.8
[M-H]- 235.93452 140.8
[M+NH4]+ 254.97562 157.4
[M+K]+ 275.90496 144.4
[M+H-H2O]+ 219.93906 135.7
[M+HCOO]- 281.94000 146.7
[M+CH3COO]- 295.95565 184.0
[M+Na-2H]- 257.91647 141.6
[M]+ 236.94125 144.4
[M]- 236.94235 144.4
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