CID 4441027

4,4'-diiodo-3,3'-dimethoxybiphenyl

Structural Information

Molecular Formula

C₁₄H₁₂I₂O₂

SMILES

COC1=C(C=CC(=C1)C2=CC(=C(C=C2)I)OC)I

InChI

InChI=1S/C14H12I2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,1-2H3

InChIKey

MQULLHPHVTWUNL-UHFFFAOYSA-N

Compound name

1-iodo-4-(4-iodo-3-methoxyphenyl)-2-methoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 11
Patents: 465.89267 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]+	466.89995	171.8
[M+Na]+	488.88189	166.1
[M-H]-	464.88539	165.7
[M+NH4]+	483.92649	178.5
[M+K]+	504.85583	174.9
[M+H-H2O]+	448.88993	158.5
[M+HCOO]-	510.89087	183.6
[M+CH3COO]-	524.90652	215.9
[M+Na-2H]-	486.86734	157.9
[M]+	465.89212	169.4
[M]-	465.89322	169.4

Literature stripe

literature stripe

Patent stripe

patents stripe