CID 81881

4-tert-butyl-o-xylene

Structural Information

Molecular Formula

C₁₂H₁₈

SMILES

CC1=C(C=C(C=C1)C(C)(C)C)C

InChI

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

InChIKey

QRPPSTNABSMSCS-UHFFFAOYSA-N

Compound name

4-tert-butyl-1,2-dimethylbenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 871
Patents: 162.14085 Da
Monoisotopic Mass: 4.3
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	137.4
[M+Na]+	185.13007	151.4
[M+NH4]+	180.17467	147.1
[M+K]+	201.10401	144.2
[M-H]-	161.13357	140.4
[M+Na-2H]-	183.11552	145.1
[M]+	162.14030	140.5
[M]-	162.14140	140.5

Literature stripe

literature stripe

Patent stripe

patents stripe