CID 7378

5-tert-butyl-m-xylene

Structural Information

Molecular Formula

C₁₂H₁₈

SMILES

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

InChI

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

InChIKey

FZSPYHREEHYLCB-UHFFFAOYSA-N

Compound name

1-tert-butyl-3,5-dimethylbenzene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 4
References: 2248
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	135.3
[M+Na]+	185.13007	144.1
[M-H]-	161.13357	139.7
[M+NH4]+	180.17467	157.2
[M+K]+	201.10401	142.1
[M+H-H2O]+	145.13811	130.8
[M+HCOO]-	207.13905	157.5
[M+CH3COO]-	221.15470	182.5
[M+Na-2H]-	183.11552	141.5
[M]+	162.14030	136.7
[M]-	162.14140	136.7

Literature stripe

literature stripe

Patent stripe

patents stripe