CID 53421272

Ethyl 3-iodo-5-methoxybenzoate

Structural Information

Molecular Formula

C₁₀H₁₁IO₃

SMILES

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

InChI

InChI=1S/C10H11IO3/c1-3-14-10(12)7-4-8(11)6-9(5-7)13-2/h4-6H,3H2,1-2H3

InChIKey

HNYZPGYTZQEBGU-UHFFFAOYSA-N

Compound name

ethyl 3-iodo-5-methoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 305.97528 Da
Monoisotopic Mass: 2.8
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]+	306.98256	151.8
[M+Na]+	328.96450	153.2
[M-H]-	304.96800	148.8
[M+NH4]+	324.00910	166.5
[M+K]+	344.93844	158.0
[M+H-H2O]+	288.97254	142.3
[M+HCOO]-	350.97348	170.4
[M+CH3COO]-	364.98913	193.1
[M+Na-2H]-	326.94995	144.1
[M]+	305.97473	153.0
[M]-	305.97583	153.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe