CID 3084944

50793-89-0

Structural Information

Molecular Formula

C₂₂H₂₅NO₃

SMILES

CCCCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C#N

InChI

InChI=1S/C22H25NO3/c1-2-3-4-5-6-7-16-25-20-14-10-19(11-15-20)22(24)26-21-12-8-18(17-23)9-13-21/h8-15H,2-7,16H2,1H3

InChIKey

MRJRPUGIYJNPIH-UHFFFAOYSA-N

Compound name

(4-cyanophenyl) 4-octoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 351.18344 Da
Monoisotopic Mass: 6.6
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]+	352.190716	187.0
[M+Na]+	374.172658	194.5
[M-H]-	350.176164	191.4
[M+NH4]+	369.217263	198.3
[M+K]+	390.146598	188.4
[M+H-H2O]+	334.180700	171.7
[M+HCOO]-	396.181641	204.9
[M+CH3COO]-	410.197291	223.5
[M+Na-2H]-	372.158106	187.7
[M]+	351.18289142	186.5
[M]-	351.18398858	186.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe