CID 600247

114482-57-4

Structural Information

Molecular Formula

C₁₈H₁₅NO₃

SMILES

C=CCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C#N

InChI

InChI=1S/C18H15NO3/c1-2-3-12-21-16-10-6-15(7-11-16)18(20)22-17-8-4-14(13-19)5-9-17/h2,4-11H,1,3,12H2

InChIKey

XGRKLNHEYFRXFW-UHFFFAOYSA-N

Compound name

(4-cyanophenyl) 4-but-3-enoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 293.1052 Da
Monoisotopic Mass: 4.1
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]+	294.11248	169.5
[M+Na]+	316.09442	182.5
[M+NH4]+	311.13902	173.2
[M+K]+	332.06836	171.7
[M-H]-	292.09792	165.5
[M+Na-2H]-	314.07987	174.4
[M]+	293.10465	169.4
[M]-	293.10575	169.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe