CID 43551

3,4-diethylbiphenyl

Structural Information

Molecular Formula

C₁₆H₁₈

SMILES

CCC1=C(C=C(C=C1)C2=CC=CC=C2)CC

InChI

InChI=1S/C16H18/c1-3-13-10-11-16(12-14(13)4-2)15-8-6-5-7-9-15/h5-12H,3-4H2,1-2H3

InChIKey

ZTLWBQOFTIFRHI-UHFFFAOYSA-N

Compound name

1,2-diethyl-4-phenylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 210.14085 Da
Monoisotopic Mass: 5.3
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]+	211.14813	147.7
[M+Na]+	233.13007	155.5
[M-H]-	209.13357	154.6
[M+NH4]+	228.17467	166.9
[M+K]+	249.10401	151.2
[M+H-H2O]+	193.13811	140.8
[M+HCOO]-	255.13905	171.6
[M+CH3COO]-	269.15470	190.4
[M+Na-2H]-	231.11552	153.5
[M]+	210.14030	148.4
[M]-	210.14140	148.4

Literature stripe

literature stripe

Patent stripe

patents stripe