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 147.3
[M+Na]+ 284.95552 159.4
[M-H]- 260.95902 153.0
[M+NH4]+ 280.00012 169.7
[M+K]+ 300.92946 147.9
[M+H-H2O]+ 244.96356 148.5
[M+HCOO]- 306.96450 162.0
[M+CH3COO]- 320.98015 188.2
[M+Na-2H]- 282.94097 150.2
[M]+ 261.96575 168.2
[M]- 261.96685 168.2
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.