CID 20118832

3-[5-(4-bromophenyl)-4-methyl-1,3-oxazol-2-yl]propanoic acid

Structural Information

Molecular Formula
C13H12BrNO3
SMILES
CC1=C(OC(=N1)CCC(=O)O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C13H12BrNO3/c1-8-13(9-2-4-10(14)5-3-9)18-11(15-8)6-7-12(16)17/h2-5H,6-7H2,1H3,(H,16,17)
InChIKey
WEBXMUPUHCYZLU-UHFFFAOYSA-N
Compound name
3-[5-(4-bromophenyl)-4-methyl-1,3-oxazol-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.00006 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.00734 162.1
[M+Na]+ 331.98928 174.0
[M-H]- 307.99278 170.0
[M+NH4]+ 327.03388 179.5
[M+K]+ 347.96322 163.7
[M+H-H2O]+ 291.99732 161.4
[M+HCOO]- 353.99826 181.3
[M+CH3COO]- 368.01391 198.0
[M+Na-2H]- 329.97473 166.1
[M]+ 308.99951 183.5
[M]- 309.00061 183.5
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.