CID 3019029

81930-17-8

Structural Information

Molecular Formula

C₂₃H₂₅NO₂

SMILES

CCCC1CCC(CC1)C2=CC=C(C=C2)C(=O)OC3=CC=C(C=C3)C#N

InChI

InChI=1S/C23H25NO2/c1-2-3-17-4-8-19(9-5-17)20-10-12-21(13-11-20)23(25)26-22-14-6-18(16-24)7-15-22/h6-7,10-15,17,19H,2-5,8-9H2,1H3

InChIKey

OOACYHPBBJELLX-UHFFFAOYSA-N

Compound name

(4-cyanophenyl) 4-(4-propylcyclohexyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 347.18854 Da
Monoisotopic Mass: 6.9
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]+	348.19582	188.1
[M+Na]+	370.17776	195.0
[M-H]-	346.18126	194.6
[M+NH4]+	365.22236	199.2
[M+K]+	386.15170	187.0
[M+H-H2O]+	330.18580	172.6
[M+HCOO]-	392.18674	202.7
[M+CH3COO]-	406.20239	222.7
[M+Na-2H]-	368.16321	187.0
[M]+	347.18799	180.7
[M]-	347.18909	180.7

Literature stripe

literature stripe

Patent stripe

patents stripe