CID 5063692

62012-50-4

Structural Information

Molecular Formula

C₁₆H₁₆Br₂O₄

SMILES

COC1=C(C=C(C(=C1)C2=CC(=C(C=C2Br)OC)OC)Br)OC

InChI

InChI=1S/C16H16Br2O4/c1-19-13-5-9(11(17)7-15(13)21-3)10-6-14(20-2)16(22-4)8-12(10)18/h5-8H,1-4H3

InChIKey

USDDSYZWAYRCCZ-UHFFFAOYSA-N

Compound name

1-bromo-2-(2-bromo-4,5-dimethoxyphenyl)-4,5-dimethoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 429.94153 Da
Monoisotopic Mass: 4.8
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]+	430.94881	168.0
[M+Na]+	452.93075	178.9
[M-H]-	428.93425	177.4
[M+NH4]+	447.97535	183.3
[M+K]+	468.90469	164.9
[M+H-H2O]+	412.93879	174.4
[M+HCOO]-	474.93973	183.9
[M+CH3COO]-	488.95538	223.9
[M+Na-2H]-	450.91620	171.7
[M]+	429.94098	207.5
[M]-	429.94208	207.5

Literature stripe

literature stripe

Patent stripe

patents stripe