CID 82828162

1532920-85-6

Structural Information

Molecular Formula
C13H10BrNO3
SMILES
C1=CC(=CC=C1COC2=NC=C(C=C2)C(=O)O)Br
InChI
InChI=1S/C13H10BrNO3/c14-11-4-1-9(2-5-11)8-18-12-6-3-10(7-15-12)13(16)17/h1-7H,8H2,(H,16,17)
InChIKey
BFPFQDVRFRXFFB-UHFFFAOYSA-N
Compound name
6-[(4-bromophenyl)methoxy]pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.9844 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.99168 157.7
[M+Na]+ 329.97362 168.4
[M-H]- 305.97712 164.4
[M+NH4]+ 325.01822 174.0
[M+K]+ 345.94756 157.1
[M+H-H2O]+ 289.98166 156.2
[M+HCOO]- 351.98260 176.9
[M+CH3COO]- 365.99825 197.0
[M+Na-2H]- 327.95907 164.1
[M]+ 306.98385 177.3
[M]- 306.98495 177.3
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.