CID 23073518

Ethyl 3-iodo-4-methylbenzoate

Structural Information

Molecular Formula

C₁₀H₁₁IO₂

SMILES

CCOC(=O)C1=CC(=C(C=C1)C)I

InChI

InChI=1S/C10H11IO2/c1-3-13-10(12)8-5-4-7(2)9(11)6-8/h4-6H,3H2,1-2H3

InChIKey

KMIVUJKEQAPRIH-UHFFFAOYSA-N

Compound name

ethyl 3-iodo-4-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 67
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	147.3
[M+Na]+	312.969598	148.8
[M-H]-	288.973104	144.3
[M+NH4]+	308.014203	162.7
[M+K]+	328.943538	153.1
[M+H-H2O]+	272.977640	138.1
[M+HCOO]-	334.978581	165.7
[M+CH3COO]-	348.994231	191.2
[M+Na-2H]-	310.955046	139.7
[M]+	289.97983142	147.2
[M]-	289.98092858	147.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe