CID 22089472

5bzomep

Structural Information

Molecular Formula

C₁₉H₂₂O₂

SMILES

CCCCCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C

InChI

InChI=1S/C19H22O2/c1-3-4-5-6-16-9-11-17(12-10-16)19(20)21-18-13-7-15(2)8-14-18/h7-14H,3-6H2,1-2H3

InChIKey

CRYRPHHGBMVWIH-UHFFFAOYSA-N

Compound name

(4-methylphenyl) 4-pentylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 282.162 Da
Monoisotopic Mass: 6.1
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]+	283.16928	168.3
[M+Na]+	305.15122	174.6
[M-H]-	281.15472	174.6
[M+NH4]+	300.19582	184.2
[M+K]+	321.12516	170.6
[M+H-H2O]+	265.15926	160.3
[M+HCOO]-	327.16020	190.6
[M+CH3COO]-	341.17585	202.7
[M+Na-2H]-	303.13667	171.0
[M]+	282.16145	171.3
[M]-	282.16255	171.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe