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

18
Patents

233.93501 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.94229 135.0
[M+Na]+ 256.92423 149.2
[M-H]- 232.92773 141.5
[M+NH4]+ 251.96883 158.9
[M+K]+ 272.89817 137.7
[M+H-H2O]+ 216.93227 136.5
[M+HCOO]- 278.93321 151.7
[M+CH3COO]- 292.94886 184.5
[M+Na-2H]- 254.90968 137.1
[M]+ 233.93446 156.4
[M]- 233.93556 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