CID 3084928

50649-49-5

Structural Information

Molecular Formula

C₂₃H₃₀O₃

SMILES

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

InChI

InChI=1S/C23H30O3/c1-3-5-7-9-19-10-14-22(15-11-19)26-23(24)20-12-16-21(17-13-20)25-18-8-6-4-2/h10-17H,3-9,18H2,1-2H3

InChIKey

NUPGDLXTNARSON-UHFFFAOYSA-N

Compound name

(4-pentylphenyl) 4-pentoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 354.21948 Da
Monoisotopic Mass: 7.5
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]+	355.226756	190.2
[M+Na]+	377.208698	194.6
[M-H]-	353.212204	195.6
[M+NH4]+	372.253303	203.0
[M+K]+	393.182638	190.2
[M+H-H2O]+	337.216740	181.0
[M+HCOO]-	399.217681	211.3
[M+CH3COO]-	413.233331	216.5
[M+Na-2H]-	375.194146	190.6
[M]+	354.21893142	196.0
[M]-	354.22002858	196.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe