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]+ 311.98658 159.7
[M+Na]+ 333.96852 171.8
[M-H]- 309.97202 167.8
[M+NH4]+ 329.01312 176.9
[M+K]+ 349.94246 162.3
[M+H-H2O]+ 293.97656 158.9
[M+HCOO]- 355.97750 179.4
[M+CH3COO]- 369.99315 197.3
[M+Na-2H]- 331.95397 164.3
[M]+ 310.97875 182.1
[M]- 310.97985 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.