CID 170878

50649-28-0

Structural Information

Molecular Formula

C₁₇H₁₈O₃

SMILES

CCCC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)OC

InChI

InChI=1S/C17H18O3/c1-3-4-13-5-9-16(10-6-13)20-17(18)14-7-11-15(19-2)12-8-14/h5-12H,3-4H2,1-2H3

InChIKey

YQNHZOBOLKKSLP-UHFFFAOYSA-N

Compound name

(4-propylphenyl) 4-methoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 270.12558 Da
Monoisotopic Mass: 4.6
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]+	271.13286	162.3
[M+Na]+	293.11480	169.4
[M-H]-	269.11830	169.0
[M+NH4]+	288.15940	178.6
[M+K]+	309.08874	166.5
[M+H-H2O]+	253.12284	154.4
[M+HCOO]-	315.12378	185.5
[M+CH3COO]-	329.13943	198.7
[M+Na-2H]-	291.10025	166.1
[M]+	270.12503	166.1
[M]-	270.12613	166.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe