CID 557849

4chcaa4odcp

Structural Information

Molecular Formula

C₂₃H₃₀N₂O₃

SMILES

CCCCC1CCC(CC1)C(=O)OC2=C(C(=C(C=C2)OCCCC)C#N)C#N

InChI

InChI=1S/C23H30N2O3/c1-3-5-7-17-8-10-18(11-9-17)23(26)28-22-13-12-21(27-14-6-4-2)19(15-24)20(22)16-25/h12-13,17-18H,3-11,14H2,1-2H3

InChIKey

VYKAODSMVPMUAT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 382.22565 Da
Monoisotopic Mass: 6.3
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]+	383.232926	188.5
[M+Na]+	405.214868	196.0
[M-H]-	381.218374	192.5
[M+NH4]+	400.259473	196.4
[M+K]+	421.188808	189.8
[M+H-H2O]+	365.222910	172.2
[M+HCOO]-	427.223851	197.0
[M+CH3COO]-	441.239501	240.5
[M+Na-2H]-	403.200316	185.2
[M]+	382.22510142	181.7
[M]-	382.22619858	181.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe