CID 22254485

Benzyl 4-iodobenzoate

Structural Information

Molecular Formula

C₁₄H₁₁IO₂

SMILES

C1=CC=C(C=C1)COC(=O)C2=CC=C(C=C2)I

InChI

InChI=1S/C14H11IO2/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9H,10H2

InChIKey

MSSYFJWOCVCQJJ-UHFFFAOYSA-N

Compound name

benzyl 4-iodobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 73
Patents: 337.98038 Da
Monoisotopic Mass: 4.6
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]+	338.98766	160.7
[M+Na]+	360.96960	160.7
[M-H]-	336.97310	159.7
[M+NH4]+	356.01420	173.2
[M+K]+	376.94354	163.4
[M+H-H2O]+	320.97764	149.5
[M+HCOO]-	382.97858	179.1
[M+CH3COO]-	396.99423	197.4
[M+Na-2H]-	358.95505	154.1
[M]+	337.97983	158.8
[M]-	337.98093	158.8

Literature stripe

literature stripe

Patent stripe

patents stripe