CID 2125330

2-[(4-bromophenyl)sulfanyl]pyridine-3-carboxylic acid

Structural Information

Molecular Formula
C12H8BrNO2S
SMILES
C1=CC(=C(N=C1)SC2=CC=C(C=C2)Br)C(=O)O
InChI
InChI=1S/C12H8BrNO2S/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
VEGJCWLQSIOCCF-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)sulfanylpyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

308.94592 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.95320 149.0
[M+Na]+ 331.93514 161.1
[M-H]- 307.93864 156.3
[M+NH4]+ 326.97974 166.4
[M+K]+ 347.90908 148.3
[M+H-H2O]+ 291.94318 148.6
[M+HCOO]- 353.94412 163.9
[M+CH3COO]- 367.95977 195.7
[M+Na-2H]- 329.92059 154.3
[M]+ 308.94537 169.3
[M]- 308.94647 169.3
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

No patent data available for this compound.