CID 66615

88-40-4

Structural Information

Molecular Formula

C₁₂H₁₈O

SMILES

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

InChI

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

InChIKey

NFDFEFJTYRAHEM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 176
Patents: 178.13577 Da
Monoisotopic Mass: 3.5
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]+	179.143046	139.2
[M+Na]+	201.124988	147.9
[M-H]-	177.128494	143.5
[M+NH4]+	196.169593	160.4
[M+K]+	217.098928	146.4
[M+H-H2O]+	161.133030	134.4
[M+HCOO]-	223.133971	161.6
[M+CH3COO]-	237.149621	184.5
[M+Na-2H]-	199.110436	145.3
[M]+	178.13522142	142.0
[M]-	178.13631858	142.0

Literature stripe

literature stripe

Patent stripe

patents stripe