CID 362520

Nsc626543

Structural Information

Molecular Formula

C₁₆H₂₈N₄O₄

SMILES

C1COCCOCCN(CCOCCOCCN1CC#N)CC#N

InChI

InChI=1S/C16H28N4O4/c17-1-3-19-5-9-21-13-15-23-11-7-20(4-2-18)8-12-24-16-14-22-10-6-19/h3-16H2

InChIKey

ATOJSDFYKAFFNY-UHFFFAOYSA-N

Compound name

2-[16-(cyanomethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 340.21106 Da
Monoisotopic Mass: -0.9
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]+	341.21834	159.8
[M+Na]+	363.20028	164.9
[M-H]-	339.20378	158.8
[M+NH4]+	358.24488	160.5
[M+K]+	379.17422	164.4
[M+H-H2O]+	323.20832	144.0
[M+HCOO]-	385.20926	161.7
[M+CH3COO]-	399.22491	224.7
[M+Na-2H]-	361.18573	160.8
[M]+	340.21051	146.5
[M]-	340.21161	146.5

Literature stripe

literature stripe

Patent stripe

patents stripe