CID 113842442

5-[(5-bromopyrimidin-2-yl)oxy]-2-chlorobenzoic acid

Structural Information

Molecular Formula
C11H6BrClN2O3
SMILES
C1=CC(=C(C=C1OC2=NC=C(C=N2)Br)C(=O)O)Cl
InChI
InChI=1S/C11H6BrClN2O3/c12-6-4-14-11(15-5-6)18-7-1-2-9(13)8(3-7)10(16)17/h1-5H,(H,16,17)
InChIKey
CPDMAARZGMLCEF-UHFFFAOYSA-N
Compound name
5-(5-bromopyrimidin-2-yl)oxy-2-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.92502 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.93230 154.4
[M+Na]+ 350.91424 167.7
[M-H]- 326.91774 160.4
[M+NH4]+ 345.95884 169.9
[M+K]+ 366.88818 155.0
[M+H-H2O]+ 310.92228 153.3
[M+HCOO]- 372.92322 168.7
[M+CH3COO]- 386.93887 198.6
[M+Na-2H]- 348.89969 161.3
[M]+ 327.92447 176.2
[M]- 327.92557 176.2
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.