CID 458224

2-[(5-bromo-2-hydroxy-3-methoxy-phenyl)methyl]-4,6-dimethoxy-benzoic acid

Structural Information

Molecular Formula
C17H17BrO6
SMILES
COC1=CC(=C(C(=C1)OC)C(=O)O)CC2=C(C(=CC(=C2)Br)OC)O
InChI
InChI=1S/C17H17BrO6/c1-22-12-6-9(15(17(20)21)13(8-12)23-2)4-10-5-11(18)7-14(24-3)16(10)19/h5-8,19H,4H2,1-3H3,(H,20,21)
InChIKey
HHJVOSMIWBPRAJ-UHFFFAOYSA-N
Compound name
2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methyl]-4,6-dimethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.02084 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.02812 178.8
[M+Na]+ 419.01006 189.8
[M-H]- 395.01356 186.0
[M+NH4]+ 414.05466 192.9
[M+K]+ 434.98400 179.3
[M+H-H2O]+ 379.01810 176.8
[M+HCOO]- 441.01904 196.6
[M+CH3COO]- 455.03469 214.4
[M+Na-2H]- 416.99551 180.1
[M]+ 396.02029 202.7
[M]- 396.02139 202.7
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.