CID 53621260

1248078-69-4

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]+ 233.921886 128.0
[M+Na]+ 255.903828 141.2
[M-H]- 231.907334 131.4
[M+NH4]+ 250.948433 147.8
[M+K]+ 271.877768 128.0
[M+H-H2O]+ 215.911870 128.8
[M+HCOO]- 277.912811 141.8
[M+CH3COO]- 291.928461 179.9
[M+Na-2H]- 253.889276 133.1
[M]+ 232.91406142 146.1
[M]- 232.91515858 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.