CID 63873805

2-{3-[(5-bromopyrimidin-2-yl)oxy]phenyl}acetic acid

Structural Information

Molecular Formula
C12H9BrN2O3
SMILES
C1=CC(=CC(=C1)OC2=NC=C(C=N2)Br)CC(=O)O
InChI
InChI=1S/C12H9BrN2O3/c13-9-6-14-12(15-7-9)18-10-3-1-2-8(4-10)5-11(16)17/h1-4,6-7H,5H2,(H,16,17)
InChIKey
MGJCJIYKUQXIQJ-UHFFFAOYSA-N
Compound name
2-[3-(5-bromopyrimidin-2-yl)oxyphenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.97964 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.98692 155.8
[M+Na]+ 330.96886 166.9
[M-H]- 306.97236 161.4
[M+NH4]+ 326.01346 170.9
[M+K]+ 346.94280 155.6
[M+H-H2O]+ 290.97690 153.8
[M+HCOO]- 352.97784 174.2
[M+CH3COO]- 366.99349 196.8
[M+Na-2H]- 328.95431 163.1
[M]+ 307.97909 175.6
[M]- 307.98019 175.6
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.