CID 101019

Dimethyl 4-iodophthalate

Structural Information

Molecular Formula

C₁₀H₉IO₄

SMILES

COC(=O)C1=C(C=C(C=C1)I)C(=O)OC

InChI

InChI=1S/C10H9IO4/c1-14-9(12)7-4-3-6(11)5-8(7)10(13)15-2/h3-5H,1-2H3

InChIKey

JVLGGEVUYARXHI-UHFFFAOYSA-N

Compound name

dimethyl 4-iodobenzene-1,2-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 319.95456 Da
Monoisotopic Mass: 2.2
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]+	320.96184	153.6
[M+Na]+	342.94378	155.0
[M-H]-	318.94728	150.7
[M+NH4]+	337.98838	167.6
[M+K]+	358.91772	160.3
[M+H-H2O]+	302.95182	144.1
[M+HCOO]-	364.95276	171.6
[M+CH3COO]-	378.96841	194.5
[M+Na-2H]-	340.92923	144.8
[M]+	319.95401	154.8
[M]-	319.95511	154.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe