CID 170993805

4-bromo-5-fluoro-3-methylthiophene-2-carboxylic acid

Structural Information

Molecular Formula
C6H4BrFO2S
SMILES
CC1=C(SC(=C1Br)F)C(=O)O
InChI
InChI=1S/C6H4BrFO2S/c1-2-3(7)5(8)11-4(2)6(9)10/h1H3,(H,9,10)
InChIKey
JYUAWYWUJXNMDU-UHFFFAOYSA-N
Compound name
4-bromo-5-fluoro-3-methylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.90994 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.91722 133.7
[M+Na]+ 260.89916 148.2
[M-H]- 236.90266 138.9
[M+NH4]+ 255.94376 157.3
[M+K]+ 276.87310 136.5
[M+H-H2O]+ 220.90720 134.4
[M+HCOO]- 282.90814 149.6
[M+CH3COO]- 296.92379 184.2
[M+Na-2H]- 258.88461 135.6
[M]+ 237.90939 153.6
[M]- 237.91049 153.6
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.