CID 725043

955-54-4

Structural Information

Molecular Formula
C12H8ClNO2S
SMILES
C1=CC(=C(N=C1)SC2=CC=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C12H8ClNO2S/c13-8-3-5-9(6-4-8)17-11-10(12(15)16)2-1-7-14-11/h1-7H,(H,15,16)
InChIKey
FPKVNUOJWZFDNZ-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)sulfanylpyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

20
Patents

264.99643 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.00371 152.1
[M+Na]+ 287.98565 161.9
[M-H]- 263.98915 156.9
[M+NH4]+ 283.03025 168.2
[M+K]+ 303.95959 155.8
[M+H-H2O]+ 247.99369 145.9
[M+HCOO]- 309.99463 164.4
[M+CH3COO]- 324.01028 189.9
[M+Na-2H]- 285.97110 155.1
[M]+ 264.99588 155.8
[M]- 264.99698 155.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe