CID 75355951

5-bromo-4-methylthiophene-3-carboxylic acid

Structural Information

Molecular Formula
C6H5BrO2S
SMILES
CC1=C(SC=C1C(=O)O)Br
InChI
InChI=1S/C6H5BrO2S/c1-3-4(6(8)9)2-10-5(3)7/h2H,1H3,(H,8,9)
InChIKey
GUDPKPJDKHTKEI-UHFFFAOYSA-N
Compound name
5-bromo-4-methylthiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

219.91936 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.926636 131.6
[M+Na]+ 242.908578 145.4
[M-H]- 218.912084 137.9
[M+NH4]+ 237.953183 155.7
[M+K]+ 258.882518 134.2
[M+H-H2O]+ 202.916620 133.0
[M+HCOO]- 264.917561 148.6
[M+CH3COO]- 278.933211 180.6
[M+Na-2H]- 240.894026 134.7
[M]+ 219.91881142 152.3
[M]- 219.91990858 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