CID 28875469

3-[(5-bromopyrimidin-2-yl)oxy]benzoic acid

Structural Information

Molecular Formula
C11H7BrN2O3
SMILES
C1=CC(=CC(=C1)OC2=NC=C(C=N2)Br)C(=O)O
InChI
InChI=1S/C11H7BrN2O3/c12-8-5-13-11(14-6-8)17-9-3-1-2-7(4-9)10(15)16/h1-6H,(H,15,16)
InChIKey
HPJFSTPVQIPYMN-UHFFFAOYSA-N
Compound name
3-(5-bromopyrimidin-2-yl)oxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.964 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.97128 151.3
[M+Na]+ 316.95322 162.8
[M-H]- 292.95672 157.1
[M+NH4]+ 311.99782 166.9
[M+K]+ 332.92716 151.7
[M+H-H2O]+ 276.96126 149.5
[M+HCOO]- 338.96220 170.0
[M+CH3COO]- 352.97785 194.0
[M+Na-2H]- 314.93867 159.1
[M]+ 293.96345 170.8
[M]- 293.96455 170.8
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.