CID 200909

Brn 1082256

Structural Information

Molecular Formula

C₁₈H₂₆N₂O

SMILES

CCC(C)C(CCN1CCOCC1)(C#N)C2=CC=CC=C2

InChI

InChI=1S/C18H26N2O/c1-3-16(2)18(15-19,17-7-5-4-6-8-17)9-10-20-11-13-21-14-12-20/h4-8,16H,3,9-14H2,1-2H3

InChIKey

KUSPAVYMGQSRFN-UHFFFAOYSA-N

Compound name

3-methyl-2-(2-morpholin-4-ylethyl)-2-phenylpentanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 286.2045 Da
Monoisotopic Mass: 3.3
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]+	287.211776	170.1
[M+Na]+	309.193718	174.9
[M-H]-	285.197224	172.8
[M+NH4]+	304.238323	180.9
[M+K]+	325.167658	171.0
[M+H-H2O]+	269.201760	154.9
[M+HCOO]-	331.202701	181.4
[M+CH3COO]-	345.218351	212.1
[M+Na-2H]-	307.179166	173.0
[M]+	286.20395142	162.6
[M]-	286.20504858	162.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe