CID 118867

Einecs 252-709-1

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)OCI

InChI

InChI=1S/C7H7IO/c8-6-9-7-4-2-1-3-5-7/h1-5H,6H2

InChIKey

LMLOMLKWSBMPHD-UHFFFAOYSA-N

Compound name

iodomethoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 288
Patents: 233.95416 Da
Monoisotopic Mass: 2.9
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]+	234.961436	132.7
[M+Na]+	256.943378	133.6
[M-H]-	232.946884	129.3
[M+NH4]+	251.987983	149.7
[M+K]+	272.917318	138.2
[M+H-H2O]+	216.951420	123.6
[M+HCOO]-	278.952361	152.6
[M+CH3COO]-	292.968011	179.4
[M+Na-2H]-	254.928826	129.2
[M]+	233.95361142	130.8
[M]-	233.95470858	130.8

Literature stripe

literature stripe

Patent stripe

patents stripe