CID 7131746

4-(5-bromothiophen-2-yl)butanoic acid

Structural Information

Molecular Formula
C8H9BrO2S
SMILES
C1=C(SC(=C1)Br)CCCC(=O)O
InChI
InChI=1S/C8H9BrO2S/c9-7-5-4-6(12-7)2-1-3-8(10)11/h4-5H,1-3H2,(H,10,11)
InChIKey
FOXOELMEGCQMNO-UHFFFAOYSA-N
Compound name
4-(5-bromothiophen-2-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.95065 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.957926 141.6
[M+Na]+ 270.939868 153.7
[M-H]- 246.943374 147.1
[M+NH4]+ 265.984473 164.4
[M+K]+ 286.913808 142.1
[M+H-H2O]+ 230.947910 142.4
[M+HCOO]- 292.948851 158.0
[M+CH3COO]- 306.964501 185.1
[M+Na-2H]- 268.925316 144.2
[M]+ 247.95010142 162.6
[M]- 247.95119858 162.6
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.