CID 16302

3,5-diethyltoluene

Structural Information

Molecular Formula

C₁₁H₁₆

SMILES

CCC1=CC(=CC(=C1)C)CC

InChI

InChI=1S/C11H16/c1-4-10-6-9(3)7-11(5-2)8-10/h6-8H,4-5H2,1-3H3

InChIKey

HILAULICMJUOLK-UHFFFAOYSA-N

Compound name

1,3-diethyl-5-methylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1740
Patents: 148.1252 Da
Monoisotopic Mass: 3.9
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]+	149.13248	131.1
[M+Na]+	171.11442	139.6
[M-H]-	147.11792	135.2
[M+NH4]+	166.15902	153.3
[M+K]+	187.08836	137.5
[M+H-H2O]+	131.12246	126.0
[M+HCOO]-	193.12340	155.1
[M+CH3COO]-	207.13905	179.8
[M+Na-2H]-	169.09987	137.1
[M]+	148.12465	132.6
[M]-	148.12575	132.6

Literature stripe

literature stripe

Patent stripe

patents stripe