CID 12298825

2-(4-bromophenoxy)nicotinic acid

Structural Information

Molecular Formula
C12H8BrNO3
SMILES
C1=CC(=C(N=C1)OC2=CC=C(C=C2)Br)C(=O)O
InChI
InChI=1S/C12H8BrNO3/c13-8-3-5-9(6-4-8)17-11-10(12(15)16)2-1-7-14-11/h1-7H,(H,15,16)
InChIKey
DHOSUUBWSIKQJP-UHFFFAOYSA-N
Compound name
2-(4-bromophenoxy)pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

292.96875 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.976026 153.0
[M+Na]+ 315.957968 164.2
[M-H]- 291.961474 160.0
[M+NH4]+ 311.002573 170.0
[M+K]+ 331.931908 153.1
[M+H-H2O]+ 275.966010 151.8
[M+HCOO]- 337.966951 172.6
[M+CH3COO]- 351.982601 194.2
[M+Na-2H]- 313.943416 160.1
[M]+ 292.96820142 172.4
[M]- 292.96929858 172.4
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

patents stripe