CID 590937

58422-90-5

Structural Information

Molecular Formula

C₁₇H₂₁NO₃

SMILES

CC(CCC(=O)CCC1(OCCO1)C2=CC=CC=C2)C#N

InChI

InChI=1S/C17H21NO3/c1-14(13-18)7-8-16(19)9-10-17(20-11-12-21-17)15-5-3-2-4-6-15/h2-6,14H,7-12H2,1H3

InChIKey

RXCQJNYVWMHMEO-UHFFFAOYSA-N

Compound name

2-methyl-5-oxo-7-(2-phenyl-1,3-dioxolan-2-yl)heptanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 287.15213 Da
Monoisotopic Mass: 1.7
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]+	288.159406	168.1
[M+Na]+	310.141348	175.4
[M-H]-	286.144854	173.5
[M+NH4]+	305.185953	182.4
[M+K]+	326.115288	172.3
[M+H-H2O]+	270.149390	154.7
[M+HCOO]-	332.150331	183.3
[M+CH3COO]-	346.165981	209.8
[M+Na-2H]-	308.126796	170.5
[M]+	287.15158142	164.7
[M]-	287.15267858	164.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.