CID 80474874

1506157-40-9

Structural Information

Molecular Formula
C8H9BrO2S
SMILES
CC(C)(C1=C(C=CS1)Br)C(=O)O
InChI
InChI=1S/C8H9BrO2S/c1-8(2,7(10)11)6-5(9)3-4-12-6/h3-4H,1-2H3,(H,10,11)
InChIKey
ATQGQXSKUBKLKK-UHFFFAOYSA-N
Compound name
2-(3-bromothiophen-2-yl)-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.95065 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.957926 142.8
[M+Na]+ 270.939868 155.3
[M-H]- 246.943374 148.7
[M+NH4]+ 265.984473 165.7
[M+K]+ 286.913808 144.0
[M+H-H2O]+ 230.947910 144.2
[M+HCOO]- 292.948851 157.8
[M+CH3COO]- 306.964501 185.4
[M+Na-2H]- 268.925316 146.2
[M]+ 247.95010142 163.3
[M]- 247.95119858 163.3
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.