CID 81429833

Methyl 3-iodo-4,5-dimethylbenzoate

Structural Information

Molecular Formula

C₁₀H₁₁IO₂

SMILES

CC1=CC(=CC(=C1C)I)C(=O)OC

InChI

InChI=1S/C10H11IO2/c1-6-4-8(10(12)13-3)5-9(11)7(6)2/h4-5H,1-3H3

InChIKey

KRKBCIMQEUSIQA-UHFFFAOYSA-N

Compound name

methyl 3-iodo-4,5-dimethylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 289.98038 Da
Monoisotopic Mass: 3.2
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]+	290.987656	145.5
[M+Na]+	312.969598	147.9
[M-H]-	288.973104	143.0
[M+NH4]+	308.014203	161.2
[M+K]+	328.943538	152.3
[M+H-H2O]+	272.977640	136.6
[M+HCOO]-	334.978581	164.0
[M+CH3COO]-	348.994231	192.4
[M+Na-2H]-	310.955046	137.5
[M]+	289.97983142	145.8
[M]-	289.98092858	145.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe