CID 94750

4-tert-butylanisole

Structural Information

Molecular Formula

C₁₁H₁₆O

SMILES

CC(C)(C)C1=CC=C(C=C1)OC

InChI

InChI=1S/C11H16O/c1-11(2,3)9-5-7-10(12-4)8-6-9/h5-8H,1-4H3

InChIKey

MCUPBIBNSTXCPQ-UHFFFAOYSA-N

Compound name

1-tert-butyl-4-methoxybenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 3539
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	135.5
[M+Na]+	187.109338	143.7
[M-H]-	163.112844	139.6
[M+NH4]+	182.153943	156.9
[M+K]+	203.083278	142.4
[M+H-H2O]+	147.117380	130.6
[M+HCOO]-	209.118321	158.2
[M+CH3COO]-	223.133971	180.3
[M+Na-2H]-	185.094786	142.8
[M]+	164.11957142	137.6
[M]-	164.12066858	137.6

Literature stripe

literature stripe

Patent stripe

patents stripe