CID 83692808

3-(4-bromo-1,3-thiazol-2-yl)propanoic acid

Structural Information

Molecular Formula
C6H6BrNO2S
SMILES
C1=C(N=C(S1)CCC(=O)O)Br
InChI
InChI=1S/C6H6BrNO2S/c7-4-3-11-5(8-4)1-2-6(9)10/h3H,1-2H2,(H,9,10)
InChIKey
HRAPOCFSAJANRS-UHFFFAOYSA-N
Compound name
3-(4-bromo-1,3-thiazol-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.93027 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.93755 134.3
[M+Na]+ 257.91949 147.4
[M-H]- 233.92299 138.9
[M+NH4]+ 252.96409 156.5
[M+K]+ 273.89343 136.2
[M+H-H2O]+ 217.92753 134.9
[M+HCOO]- 279.92847 150.3
[M+CH3COO]- 293.94412 181.9
[M+Na-2H]- 255.90494 138.0
[M]+ 234.92972 155.2
[M]- 234.93082 155.2
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.