CID 45304730

3-bromo-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzoic acid

Structural Information

Molecular Formula
C12H10BrNO4
SMILES
CC1=CC(=NO1)COC2=C(C=C(C=C2)C(=O)O)Br
InChI
InChI=1S/C12H10BrNO4/c1-7-4-9(14-18-7)6-17-11-3-2-8(12(15)16)5-10(11)13/h2-5H,6H2,1H3,(H,15,16)
InChIKey
WFHYDBKDQQSNIQ-UHFFFAOYSA-N
Compound name
3-bromo-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.9793 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.986576 159.7
[M+Na]+ 333.968518 171.8
[M-H]- 309.972024 167.8
[M+NH4]+ 329.013123 176.9
[M+K]+ 349.942458 162.3
[M+H-H2O]+ 293.976560 158.9
[M+HCOO]- 355.977501 179.4
[M+CH3COO]- 369.993151 197.3
[M+Na-2H]- 331.953966 164.3
[M]+ 310.97875142 182.1
[M]- 310.97984858 182.1
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.