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]+ 262.973576 147.3
[M+Na]+ 284.955518 159.4
[M-H]- 260.959024 153.0
[M+NH4]+ 280.000123 169.7
[M+K]+ 300.929458 147.9
[M+H-H2O]+ 244.963560 148.5
[M+HCOO]- 306.964501 162.0
[M+CH3COO]- 320.980151 188.2
[M+Na-2H]- 282.940966 150.2
[M]+ 261.96575142 168.2
[M]- 261.96684858 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.