CID 20594565

157754-80-8

Structural Information

Molecular Formula

C₂₁H₂₃F₃

SMILES

CCCC1CCC(CC1)C2=CC(=C(C=C2)C3=CC(=C(C=C3)F)F)F

InChI

InChI=1S/C21H23F3/c1-2-3-14-4-6-15(7-5-14)16-8-10-18(20(23)12-16)17-9-11-19(22)21(24)13-17/h8-15H,2-7H2,1H3

InChIKey

MNLYHAXJCXKSEZ-UHFFFAOYSA-N

Compound name

1,2-difluoro-4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 332.17517 Da
Monoisotopic Mass: 7.7
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]+	333.182446	179.5
[M+Na]+	355.164388	186.1
[M-H]-	331.167894	184.5
[M+NH4]+	350.208993	193.3
[M+K]+	371.138328	179.1
[M+H-H2O]+	315.172430	167.8
[M+HCOO]-	377.173371	195.1
[M+CH3COO]-	391.189021	213.7
[M+Na-2H]-	353.149836	177.4
[M]+	332.17462142	172.5
[M]-	332.17571858	172.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe