CID 2769972

3-bromo-4-oxo-4-thiophen-2-yl-butyric acid

Structural Information

Molecular Formula
C8H7BrO3S
SMILES
C1=CSC(=C1)C(=O)C(CC(=O)O)Br
InChI
InChI=1S/C8H7BrO3S/c9-5(4-7(10)11)8(12)6-2-1-3-13-6/h1-3,5H,4H2,(H,10,11)
InChIKey
OAJPFDGCBARLHL-UHFFFAOYSA-N
Compound name
3-bromo-4-oxo-4-thiophen-2-ylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

261.92993 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.93721 145.5
[M+Na]+ 284.91915 156.2
[M-H]- 260.92265 150.8
[M+NH4]+ 279.96375 167.1
[M+K]+ 300.89309 145.4
[M+H-H2O]+ 244.92719 146.1
[M+HCOO]- 306.92813 160.3
[M+CH3COO]- 320.94378 186.7
[M+Na-2H]- 282.90460 146.6
[M]+ 261.92938 165.6
[M]- 261.93048 165.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe