CID 15941210

915095-94-2

Structural Information

Molecular Formula

C₁₇H₁₆ClIO₂

SMILES

C1COC[C@H]1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)I)Cl

InChI

InChI=1S/C17H16ClIO2/c18-17-6-3-14(19)10-13(17)9-12-1-4-15(5-2-12)21-16-7-8-20-11-16/h1-6,10,16H,7-9,11H2/t16-/m0/s1

InChIKey

YLUHNGIWRCCQMQ-INIZCTEOSA-N

Compound name

(3S)-3-[4-[(2-chloro-5-iodophenyl)methyl]phenoxy]oxolane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 96
Patents: 413.98837 Da
Monoisotopic Mass: 5.1
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]+	414.99565	178.2
[M+Na]+	436.97759	179.0
[M-H]-	412.98109	180.4
[M+NH4]+	432.02219	189.3
[M+K]+	452.95153	180.1
[M+H-H2O]+	396.98563	167.2
[M+HCOO]-	458.98657	190.5
[M+CH3COO]-	473.00222	185.6
[M+Na-2H]-	434.96304	168.3
[M]+	413.98782	177.6
[M]-	413.98892	177.6

Literature stripe

literature stripe

Patent stripe

patents stripe