CID 65945180

3-(5-bromothiophen-2-yl)-2-hydroxypropanoic acid

Structural Information

Molecular Formula
C7H7BrO3S
SMILES
C1=C(SC(=C1)Br)CC(C(=O)O)O
InChI
InChI=1S/C7H7BrO3S/c8-6-2-1-4(12-6)3-5(9)7(10)11/h1-2,5,9H,3H2,(H,10,11)
InChIKey
JQVNNBLUFRQETH-UHFFFAOYSA-N
Compound name
3-(5-bromothiophen-2-yl)-2-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.92993 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.93721 141.3
[M+Na]+ 272.91915 152.7
[M-H]- 248.92265 145.5
[M+NH4]+ 267.96375 163.0
[M+K]+ 288.89309 141.3
[M+H-H2O]+ 232.92719 142.1
[M+HCOO]- 294.92813 155.6
[M+CH3COO]- 308.94378 182.6
[M+Na-2H]- 270.90460 142.9
[M]+ 249.92938 160.8
[M]- 249.93048 160.8
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

No patent data available for this compound.