CID 54272876

2chcaa4odcp

Structural Information

Molecular Formula

C₂₁H₂₆N₂O₃

SMILES

CCCCOC1=C(C(=C(C=C1)OC(=O)C2CCC(CC2)CC)C#N)C#N

InChI

InChI=1S/C21H26N2O3/c1-3-5-12-25-19-10-11-20(18(14-23)17(19)13-22)26-21(24)16-8-6-15(4-2)7-9-16/h10-11,15-16H,3-9,12H2,1-2H3

InChIKey

RLJOYTRMRQOLNX-UHFFFAOYSA-N

Compound name

(4-butoxy-2,3-dicyanophenyl) 4-ethylcyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 354.19434 Da
Monoisotopic Mass: 5.2
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]+	355.201616	183.4
[M+Na]+	377.183558	191.5
[M-H]-	353.187064	187.6
[M+NH4]+	372.228163	192.0
[M+K]+	393.157498	185.6
[M+H-H2O]+	337.191600	167.3
[M+HCOO]-	399.192541	192.3
[M+CH3COO]-	413.208191	236.7
[M+Na-2H]-	375.169006	180.7
[M]+	354.19379142	176.2
[M]-	354.19488858	176.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe