CID 172551

70624-13-4

Structural Information

Molecular Formula

C₁₆H₁₇ClO

SMILES

CC(C)CC1=C(C=CC=C1Cl)OC2=CC=CC=C2

InChI

InChI=1S/C16H17ClO/c1-12(2)11-14-15(17)9-6-10-16(14)18-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3

InChIKey

LMZINBIBRUZJON-UHFFFAOYSA-N

Compound name

1-chloro-2-(2-methylpropyl)-3-phenoxybenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 260.0968 Da
Monoisotopic Mass: 5.7
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]+	261.10408	158.2
[M+Na]+	283.08602	166.4
[M-H]-	259.08952	164.8
[M+NH4]+	278.13062	176.0
[M+K]+	299.05996	161.2
[M+H-H2O]+	243.09406	151.6
[M+HCOO]-	305.09500	176.6
[M+CH3COO]-	319.11065	196.9
[M+Na-2H]-	281.07147	162.1
[M]+	260.09625	161.8
[M]-	260.09735	161.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe