CID 22675048

3-(benzyloxy)-4-bromobenzoic acid

Structural Information

Molecular Formula
C14H11BrO3
SMILES
C1=CC=C(C=C1)COC2=C(C=CC(=C2)C(=O)O)Br
InChI
InChI=1S/C14H11BrO3/c15-12-7-6-11(14(16)17)8-13(12)18-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)
InChIKey
KZTGRPMLINNFLJ-UHFFFAOYSA-N
Compound name
4-bromo-3-phenylmethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

305.98917 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.99645 159.6
[M+Na]+ 328.97839 169.9
[M-H]- 304.98189 167.5
[M+NH4]+ 324.02299 177.3
[M+K]+ 344.95233 158.6
[M+H-H2O]+ 288.98643 158.6
[M+HCOO]- 350.98737 179.6
[M+CH3COO]- 365.00302 197.4
[M+Na-2H]- 326.96384 165.3
[M]+ 305.98862 179.0
[M]- 305.98972 179.0
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