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

9
Patents

248.9459 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.95318 141.8
[M+Na]+ 271.93512 152.9
[M-H]- 247.93862 146.7
[M+NH4]+ 266.97972 163.6
[M+K]+ 287.90906 141.0
[M+H-H2O]+ 231.94316 141.7
[M+HCOO]- 293.94410 157.6
[M+CH3COO]- 307.95975 187.0
[M+Na-2H]- 269.92057 143.2
[M]+ 248.94535 160.0
[M]- 248.94645 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