CID 202685

Nicotinic acid, 4-(2-chloroethylthio)-

Structural Information

Molecular Formula
C8H8ClNO2S
SMILES
C1=CN=CC(=C1SCCCl)C(=O)O
InChI
InChI=1S/C8H8ClNO2S/c9-2-4-13-7-1-3-10-5-6(7)8(11)12/h1,3,5H,2,4H2,(H,11,12)
InChIKey
IHESCFOJBNPJMK-UHFFFAOYSA-N
Compound name
4-(2-chloroethylsulfanyl)pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.99643 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.003706 140.2
[M+Na]+ 239.985648 149.2
[M-H]- 215.989154 141.6
[M+NH4]+ 235.030253 158.2
[M+K]+ 255.959588 144.6
[M+H-H2O]+ 199.993690 135.1
[M+HCOO]- 261.994631 152.1
[M+CH3COO]- 276.010281 181.1
[M+Na-2H]- 237.971096 143.0
[M]+ 216.99588142 144.2
[M]- 216.99697858 144.2
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

No patent data available for this compound.