CID 16228536

3-bromo-5-methoxy-4-(pyridin-4-ylmethoxy)benzoic acid

Structural Information

Molecular Formula
C14H12BrNO4
SMILES
COC1=C(C(=CC(=C1)C(=O)O)Br)OCC2=CC=NC=C2
InChI
InChI=1S/C14H12BrNO4/c1-19-12-7-10(14(17)18)6-11(15)13(12)20-8-9-2-4-16-5-3-9/h2-7H,8H2,1H3,(H,17,18)
InChIKey
VZIPSUDJBZIACE-UHFFFAOYSA-N
Compound name
3-bromo-5-methoxy-4-(pyridin-4-ylmethoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.99496 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.00224 164.3
[M+Na]+ 359.98418 175.2
[M-H]- 335.98768 171.2
[M+NH4]+ 355.02878 179.6
[M+K]+ 375.95812 164.3
[M+H-H2O]+ 319.99222 162.4
[M+HCOO]- 381.99316 183.3
[M+CH3COO]- 396.00881 202.9
[M+Na-2H]- 357.96963 169.6
[M]+ 336.99441 185.9
[M]- 336.99551 185.9
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.