CID 77134617

4-bromo-2,5-dimethylthiophene-3-carboxylic acid

Structural Information

Molecular Formula
C7H7BrO2S
SMILES
CC1=C(C(=C(S1)C)Br)C(=O)O
InChI
InChI=1S/C7H7BrO2S/c1-3-5(7(9)10)6(8)4(2)11-3/h1-2H3,(H,9,10)
InChIKey
SRIDTNDGGKOVNU-UHFFFAOYSA-N
Compound name
4-bromo-2,5-dimethylthiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

233.93501 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.942286 135.0
[M+Na]+ 256.924228 149.2
[M-H]- 232.927734 141.5
[M+NH4]+ 251.968833 158.9
[M+K]+ 272.898168 137.7
[M+H-H2O]+ 216.932270 136.5
[M+HCOO]- 278.933211 151.7
[M+CH3COO]- 292.948861 184.5
[M+Na-2H]- 254.909676 137.1
[M]+ 233.93446142 156.4
[M]- 233.93555858 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