CID 818889

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

Structural Information

Molecular Formula
C6H5BrO2S
SMILES
CC1=C(C=C(S1)C(=O)O)Br
InChI
InChI=1S/C6H5BrO2S/c1-3-4(7)2-5(10-3)6(8)9/h2H,1H3,(H,8,9)
InChIKey
JUPQMRVILHTCOF-UHFFFAOYSA-N
Compound name
4-bromo-5-methylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

110
Patents

219.91936 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.92664 131.6
[M+Na]+ 242.90858 145.4
[M-H]- 218.91208 137.9
[M+NH4]+ 237.95318 155.7
[M+K]+ 258.88252 134.2
[M+H-H2O]+ 202.91662 133.0
[M+HCOO]- 264.91756 148.6
[M+CH3COO]- 278.93321 180.6
[M+Na-2H]- 240.89403 134.7
[M]+ 219.91881 152.3
[M]- 219.91991 152.3
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