CID 15112294

2-(5-bromothiophen-2-yl)propanoic acid

Structural Information

Molecular Formula
C7H7BrO2S
SMILES
CC(C1=CC=C(S1)Br)C(=O)O
InChI
InChI=1S/C7H7BrO2S/c1-4(7(9)10)5-2-3-6(8)11-5/h2-4H,1H3,(H,9,10)
InChIKey
MFVPTFUXSSLCTE-UHFFFAOYSA-N
Compound name
2-(5-bromothiophen-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

233.93501 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.942286 137.7
[M+Na]+ 256.924228 150.0
[M-H]- 232.927734 143.6
[M+NH4]+ 251.968833 161.0
[M+K]+ 272.898168 139.0
[M+H-H2O]+ 216.932270 138.8
[M+HCOO]- 278.933211 153.4
[M+CH3COO]- 292.948861 183.1
[M+Na-2H]- 254.909676 139.8
[M]+ 233.93446142 157.8
[M]- 233.93555858 157.8
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

patents stripe