CID 62738842

3-(5-bromothiophen-2-yl)-2,2-dimethylpropanoic acid

Structural Information

Molecular Formula
C9H11BrO2S
SMILES
CC(C)(CC1=CC=C(S1)Br)C(=O)O
InChI
InChI=1S/C9H11BrO2S/c1-9(2,8(11)12)5-6-3-4-7(10)13-6/h3-4H,5H2,1-2H3,(H,11,12)
InChIKey
GBRWGZXADNQJSY-UHFFFAOYSA-N
Compound name
3-(5-bromothiophen-2-yl)-2,2-dimethylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.9663 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.97358 144.2
[M+Na]+ 284.95552 144.8
[M+NH4]+ 280.00012 148.6
[M+K]+ 300.92946 146.4
[M-H]- 260.95902 143.0
[M+Na-2H]- 282.94097 145.2
[M]+ 261.96575 143.0
[M]- 261.96685 143.0
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

No patent data available for this compound.