CID 81179

Tert-butoxybenzene

Structural Information

Molecular Formula

C₁₀H₁₄O

SMILES

CC(C)(C)OC1=CC=CC=C1

InChI

InChI=1S/C10H14O/c1-10(2,3)11-9-7-5-4-6-8-9/h4-8H,1-3H3

InChIKey

PNKZBZPLRKCVLI-UHFFFAOYSA-N

Compound name

(2-methylpropan-2-yl)oxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9013
Patents: 150.10446 Da
Monoisotopic Mass: 2.9
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]+	151.11174	131.7
[M+Na]+	173.09368	139.3
[M-H]-	149.09718	135.6
[M+NH4]+	168.13828	153.3
[M+K]+	189.06762	138.2
[M+H-H2O]+	133.10172	126.7
[M+HCOO]-	195.10266	154.7
[M+CH3COO]-	209.11831	176.1
[M+Na-2H]-	171.07913	140.2
[M]+	150.10391	133.0
[M]-	150.10501	133.0

Literature stripe

literature stripe

Patent stripe

patents stripe