CID 110608

Propanenitrile, 3-(isodecyloxy)-

Structural Information

Molecular Formula

C₁₃H₂₅NO

SMILES

CC(C)CCCCCCCOCCC#N

InChI

InChI=1S/C13H25NO/c1-13(2)9-6-4-3-5-7-11-15-12-8-10-14/h13H,3-9,11-12H2,1-2H3

InChIKey

XDCQMQXLBGPTHH-UHFFFAOYSA-N

Compound name

3-(8-methylnonoxy)propanenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1
Patents: 211.19362 Da
Monoisotopic Mass: 4.0
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]+	212.20090	148.8
[M+Na]+	234.18284	155.2
[M-H]-	210.18634	148.7
[M+NH4]+	229.22744	166.1
[M+K]+	250.15678	153.8
[M+H-H2O]+	194.19088	136.8
[M+HCOO]-	256.19182	166.7
[M+CH3COO]-	270.20747	203.5
[M+Na-2H]-	232.16829	151.6
[M]+	211.19307	148.4
[M]-	211.19417	148.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe