CID 21899459

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

Structural Information

Molecular Formula
C6H5BrO2S
SMILES
CC1=C(SC(=C1)C(=O)O)Br
InChI
InChI=1S/C6H5BrO2S/c1-3-2-4(6(8)9)10-5(3)7/h2H,1H3,(H,8,9)
InChIKey
HSHPZFSEXMTXSY-UHFFFAOYSA-N
Compound name
5-bromo-4-methylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

145
Patents

219.91936 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.92664 130.6
[M+Na]+ 242.90858 132.3
[M+NH4]+ 237.95318 135.6
[M+K]+ 258.88252 133.8
[M-H]- 218.91208 130.0
[M+Na-2H]- 240.89403 132.2
[M]+ 219.91881 129.7
[M]- 219.91991 129.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe