CID 209102

19219-86-4

Structural Information

Molecular Formula

C₁₂H₁₈

SMILES

CCC(C1=CC=CC=C1)C(C)C

InChI

InChI=1S/C12H18/c1-4-12(10(2)3)11-8-6-5-7-9-11/h5-10,12H,4H2,1-3H3

InChIKey

KXKQNZYTNYNPED-UHFFFAOYSA-N

Compound name

2-methylpentan-3-ylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 246
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	138.0
[M+Na]+	185.13007	143.7
[M-H]-	161.13357	141.3
[M+NH4]+	180.17467	158.8
[M+K]+	201.10401	142.1
[M+H-H2O]+	145.13811	132.3
[M+HCOO]-	207.13905	159.6
[M+CH3COO]-	221.15470	182.3
[M+Na-2H]-	183.11552	142.3
[M]+	162.14030	137.8
[M]-	162.14140	137.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe