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]+ 218.00371 140.2
[M+Na]+ 239.98565 149.2
[M-H]- 215.98915 141.6
[M+NH4]+ 235.03025 158.2
[M+K]+ 255.95959 144.6
[M+H-H2O]+ 199.99369 135.1
[M+HCOO]- 261.99463 152.1
[M+CH3COO]- 276.01028 181.1
[M+Na-2H]- 237.97110 143.0
[M]+ 216.99588 144.2
[M]- 216.99698 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.