CID 40181

Benzoic acid, 2-iodo-, 2,3-dihydroxypropyl ester

Structural Information

Molecular Formula

C₁₀H₁₁IO₄

SMILES

C1=CC=C(C(=C1)C(=O)OCC(CO)O)I

InChI

InChI=1S/C10H11IO4/c11-9-4-2-1-3-8(9)10(14)15-6-7(13)5-12/h1-4,7,12-13H,5-6H2

InChIKey

WLDHWPBTQPAKMA-UHFFFAOYSA-N

Compound name

2,3-dihydroxypropyl 2-iodobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 321.9702 Da
Monoisotopic Mass: 1.4
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]+	322.977476	160.5
[M+Na]+	344.959418	159.6
[M-H]-	320.962924	154.4
[M+NH4]+	340.004023	172.6
[M+K]+	360.933358	163.7
[M+H-H2O]+	304.967460	150.8
[M+HCOO]-	366.968401	175.3
[M+CH3COO]-	380.984051	190.0
[M+Na-2H]-	342.944866	150.8
[M]+	321.96965142	158.3
[M]-	321.97074858	158.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe