CID 521502

(3-methylpentyl)benzene

Structural Information

Molecular Formula

C₁₂H₁₈

SMILES

CCC(C)CCC1=CC=CC=C1

InChI

InChI=1S/C12H18/c1-3-11(2)9-10-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3

InChIKey

PVXCNEZDIJHZQB-UHFFFAOYSA-N

Compound name

3-methylpentylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 323
Patents: 162.14085 Da
Monoisotopic Mass: 4.6
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]+	163.148126	137.9
[M+Na]+	185.130068	143.8
[M-H]-	161.133574	141.0
[M+NH4]+	180.174673	158.7
[M+K]+	201.104008	141.7
[M+H-H2O]+	145.138110	132.1
[M+HCOO]-	207.139051	160.5
[M+CH3COO]-	221.154701	181.5
[M+Na-2H]-	183.115516	143.4
[M]+	162.14030142	138.3
[M]-	162.14139858	138.3

Literature stripe

literature stripe

Patent stripe

patents stripe