CID 15250347

T-butylethylbenzene

Structural Information

Molecular Formula

C₁₂H₁₈

SMILES

CCC1=CC=CC=C1C(C)(C)C

InChI

InChI=1S/C12H18/c1-5-10-8-6-7-9-11(10)12(2,3)4/h6-9H,5H2,1-4H3

InChIKey

NKRAJTUTWBTQFT-UHFFFAOYSA-N

Compound name

1-tert-butyl-2-ethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 382
Patents: 162.14085 Da
Monoisotopic Mass: 4.4
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]+	163.14813	137.8
[M+Na]+	185.13007	151.4
[M+NH4]+	180.17467	147.5
[M+K]+	201.10401	144.0
[M-H]-	161.13357	140.7
[M+Na-2H]-	183.11552	145.7
[M]+	162.14030	140.8
[M]-	162.14140	140.8

Literature stripe

literature stripe

Patent stripe

patents stripe