CID 85456

16494-24-9

Structural Information

Molecular Formula

C₂₀H₂₂O₆

SMILES

CCCCOC(=O)OC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)OCC

InChI

InChI=1S/C20H22O6/c1-3-5-14-24-20(22)26-18-8-6-15(7-9-18)19(21)25-17-12-10-16(11-13-17)23-4-2/h6-13H,3-5,14H2,1-2H3

InChIKey

GIJIKFKGLZGENN-UHFFFAOYSA-N

Compound name

(4-ethoxyphenyl) 4-butoxycarbonyloxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 209
Patents: 358.14163 Da
Monoisotopic Mass: 5.1
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]+	359.14891	184.1
[M+Na]+	381.13085	189.4
[M-H]-	357.13435	190.3
[M+NH4]+	376.17545	196.4
[M+K]+	397.10479	187.9
[M+H-H2O]+	341.13889	175.0
[M+HCOO]-	403.13983	206.0
[M+CH3COO]-	417.15548	212.7
[M+Na-2H]-	379.11630	185.3
[M]+	358.14108	191.7
[M]-	358.14218	191.7

Literature stripe

literature stripe

Patent stripe

patents stripe