CID 161700

4-tert-butyl-3-methylanisole

Structural Information

Molecular Formula

C₁₂H₁₈O

SMILES

CC1=C(C=CC(=C1)OC)C(C)(C)C

InChI

InChI=1S/C12H18O/c1-9-8-10(13-5)6-7-11(9)12(2,3)4/h6-8H,1-5H3

InChIKey

ZNQXIHJPCUGNJF-UHFFFAOYSA-N

Compound name

1-tert-butyl-4-methoxy-2-methylbenzene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 203
Patents: 178.13577 Da
Monoisotopic Mass: 3.8
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]+	179.14305	139.2
[M+Na]+	201.12499	147.9
[M-H]-	177.12849	143.5
[M+NH4]+	196.16959	160.4
[M+K]+	217.09893	146.4
[M+H-H2O]+	161.13303	134.4
[M+HCOO]-	223.13397	161.6
[M+CH3COO]-	237.14962	184.5
[M+Na-2H]-	199.11044	145.3
[M]+	178.13522	142.0
[M]-	178.13632	142.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe