CID 3045304

O-isobutylanisole

Structural Information

Molecular Formula

C₁₁H₁₆O

SMILES

CC(C)CC1=CC=CC=C1OC

InChI

InChI=1S/C11H16O/c1-9(2)8-10-6-4-5-7-11(10)12-3/h4-7,9H,8H2,1-3H3

InChIKey

WROWBVQEHWPHIT-UHFFFAOYSA-N

Compound name

1-methoxy-2-(2-methylpropyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 243
Patents: 164.12012 Da
Monoisotopic Mass: 4.0
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]+	165.127396	135.9
[M+Na]+	187.109338	143.2
[M-H]-	163.112844	139.6
[M+NH4]+	182.153943	156.9
[M+K]+	203.083278	141.9
[M+H-H2O]+	147.117380	130.3
[M+HCOO]-	209.118321	159.1
[M+CH3COO]-	223.133971	181.4
[M+Na-2H]-	185.094786	141.2
[M]+	164.11957142	137.8
[M]-	164.12066858	137.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe