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

19
Patents

235.91428 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.921556 134.4
[M+Na]+ 258.903498 147.9
[M-H]- 234.907004 140.6
[M+NH4]+ 253.948103 157.8
[M+K]+ 274.877438 137.2
[M+H-H2O]+ 218.911540 135.6
[M+HCOO]- 280.912481 151.6
[M+CH3COO]- 294.928131 182.5
[M+Na-2H]- 256.888946 137.6
[M]+ 235.91373142 156.4
[M]- 235.91482858 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