CID 126972447

3-amino-3-(4-bromothiophen-3-yl)propanoic acid hydrobromide

Structural Information

Molecular Formula
C7H8BrNO2S
SMILES
C1=C(C(=CS1)Br)C(CC(=O)O)N
InChI
InChI=1S/C7H8BrNO2S/c8-5-3-12-2-4(5)6(9)1-7(10)11/h2-3,6H,1,9H2,(H,10,11)
InChIKey
MIRMBMMUZWKRCO-UHFFFAOYSA-N
Compound name
3-amino-3-(4-bromothiophen-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

248.9459 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.953176 141.8
[M+Na]+ 271.935118 152.9
[M-H]- 247.938624 146.7
[M+NH4]+ 266.979723 163.6
[M+K]+ 287.909058 141.0
[M+H-H2O]+ 231.943160 141.7
[M+HCOO]- 293.944101 157.6
[M+CH3COO]- 307.959751 187.0
[M+Na-2H]- 269.920566 143.2
[M]+ 248.94535142 160.0
[M]- 248.94644858 160.0
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