CID 18176663

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

198
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 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

No literature data available for this compound.

Patent stripe

patents stripe