CID 53621260

5-bromo-2-sulfanylpyridine-3-carboxylic acid

Structural Information

Molecular Formula
C6H4BrNO2S
SMILES
C1=C(C(=S)NC=C1Br)C(=O)O
InChI
InChI=1S/C6H4BrNO2S/c7-3-1-4(6(9)10)5(11)8-2-3/h1-2H,(H,8,11)(H,9,10)
InChIKey
DDZWSUQIIGXVJC-UHFFFAOYSA-N
Compound name
5-bromo-2-sulfanylidene-1H-pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.91461 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.92189 128.0
[M+Na]+ 255.90383 141.2
[M-H]- 231.90733 131.4
[M+NH4]+ 250.94843 147.8
[M+K]+ 271.87777 128.0
[M+H-H2O]+ 215.91187 128.8
[M+HCOO]- 277.91281 141.8
[M+CH3COO]- 291.92846 179.9
[M+Na-2H]- 253.88928 133.1
[M]+ 232.91406 146.1
[M]- 232.91516 146.1
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.