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]+ 310.007336 162.1
[M+Na]+ 331.989278 174.0
[M-H]- 307.992784 170.0
[M+NH4]+ 327.033883 179.5
[M+K]+ 347.963218 163.7
[M+H-H2O]+ 291.997320 161.4
[M+HCOO]- 353.998261 181.3
[M+CH3COO]- 368.013911 198.0
[M+Na-2H]- 329.974726 166.1
[M]+ 308.99951142 183.5
[M]- 309.00060858 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.