CID 139597053

Dtxsid501028389

Structural Information

Molecular Formula

C₁₉H₁₉BrO₇

SMILES

CC1=CC(=C(C(=C1C(=O)C2=C(C=CC(=C2C(=O)O)Br)OC)OC)OC)OC

InChI

InChI=1S/C19H19BrO7/c1-9-8-12(25-3)17(26-4)18(27-5)13(9)16(21)15-11(24-2)7-6-10(20)14(15)19(22)23/h6-8H,1-5H3,(H,22,23)

InChIKey

SFGQJINPNLWEKK-UHFFFAOYSA-N

Compound name

6-bromo-3-methoxy-2-(2,3,4-trimethoxy-6-methylbenzoyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 438.03143 Da
Monoisotopic Mass: 3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	439.038706	186.2
[M+Na]+	461.020648	197.2
[M-H]-	437.024154	194.7
[M+NH4]+	456.065253	199.2
[M+K]+	476.994588	188.0
[M+H-H2O]+	421.028690	183.7
[M+HCOO]-	483.029631	204.1
[M+CH3COO]-	497.045281	225.6
[M+Na-2H]-	459.006096	185.5
[M]+	438.03088142	212.8
[M]-	438.03197858	212.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.