CID 170879

50649-60-0

Structural Information

Molecular Formula

C₂₁H₂₆O₂

SMILES

CCCCCC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)CCC

InChI

InChI=1S/C21H26O2/c1-3-5-6-8-18-11-15-20(16-12-18)23-21(22)19-13-9-17(7-4-2)10-14-19/h9-16H,3-8H2,1-2H3

InChIKey

WNBFPAKRCJNBBS-UHFFFAOYSA-N

Compound name

(4-pentylphenyl) 4-propylbenzoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 53
Patents: 310.19327 Da
Monoisotopic Mass: 7.1
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]+	311.200546	177.6
[M+Na]+	333.182488	183.0
[M-H]-	309.185994	183.5
[M+NH4]+	328.227093	192.3
[M+K]+	349.156428	178.5
[M+H-H2O]+	293.190530	169.1
[M+HCOO]-	355.191471	199.3
[M+CH3COO]-	369.207121	208.6
[M+Na-2H]-	331.167936	179.2
[M]+	310.19272142	181.4
[M]-	310.19381858	181.4

Literature stripe

literature stripe

Patent stripe

patents stripe