CID 130257411

5dfmeb

Structural Information

Molecular Formula

C₁₈H₂₀F₂

SMILES

CCCCCC1=C(C(=C(C=C1)C2=CC=C(C=C2)C)F)F

InChI

InChI=1S/C18H20F2/c1-3-4-5-6-15-11-12-16(18(20)17(15)19)14-9-7-13(2)8-10-14/h7-12H,3-6H2,1-2H3

InChIKey

ISTCSOLYGWIPJX-UHFFFAOYSA-N

Compound name

2,3-difluoro-1-(4-methylphenyl)-4-pentylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 274.15332 Da
Monoisotopic Mass: 6.5
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]+	275.16060	162.8
[M+Na]+	297.14254	171.7
[M-H]-	273.14604	167.1
[M+NH4]+	292.18714	179.8
[M+K]+	313.11648	166.0
[M+H-H2O]+	257.15058	153.7
[M+HCOO]-	319.15152	183.7
[M+CH3COO]-	333.16717	204.1
[M+Na-2H]-	295.12799	164.7
[M]+	274.15277	162.7
[M]-	274.15387	162.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe