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

3
Patents

234.93027 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.937546 134.3
[M+Na]+ 257.919488 147.4
[M-H]- 233.922994 138.9
[M+NH4]+ 252.964093 156.5
[M+K]+ 273.893428 136.2
[M+H-H2O]+ 217.927530 134.9
[M+HCOO]- 279.928471 150.3
[M+CH3COO]- 293.944121 181.9
[M+Na-2H]- 255.904936 138.0
[M]+ 234.92972142 155.2
[M]- 234.93081858 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

patents stripe