CID 71757363

5-bromo-4-methoxythiophene-2-carboxylic acid

Structural Information

Molecular Formula
C6H5BrO3S
SMILES
COC1=C(SC(=C1)C(=O)O)Br
InChI
InChI=1S/C6H5BrO3S/c1-10-3-2-4(6(8)9)11-5(3)7/h2H,1H3,(H,8,9)
InChIKey
SSZYFNWEXXZETP-UHFFFAOYSA-N
Compound name
5-bromo-4-methoxythiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

235.91428 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.92156 134.4
[M+Na]+ 258.90350 147.9
[M-H]- 234.90700 140.6
[M+NH4]+ 253.94810 157.8
[M+K]+ 274.87744 137.2
[M+H-H2O]+ 218.91154 135.6
[M+HCOO]- 280.91248 151.6
[M+CH3COO]- 294.92813 182.5
[M+Na-2H]- 256.88895 137.6
[M]+ 235.91373 156.4
[M]- 235.91483 156.4
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

patents stripe