CID 80474874

2-(3-bromothiophen-2-yl)-2-methylpropanoicacid

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]+ 248.95793 142.8
[M+Na]+ 270.93987 155.3
[M-H]- 246.94337 148.7
[M+NH4]+ 265.98447 165.7
[M+K]+ 286.91381 144.0
[M+H-H2O]+ 230.94791 144.2
[M+HCOO]- 292.94885 157.8
[M+CH3COO]- 306.96450 185.4
[M+Na-2H]- 268.92532 146.2
[M]+ 247.95010 163.3
[M]- 247.95120 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.