CID 13416557

3-(heptyloxy)propanenitrile

Structural Information

Molecular Formula

C₁₀H₁₉NO

SMILES

CCCCCCCOCCC#N

InChI

InChI=1S/C10H19NO/c1-2-3-4-5-6-9-12-10-7-8-11/h2-7,9-10H2,1H3

InChIKey

NFUAZZQTQSWMCE-UHFFFAOYSA-N

Compound name

3-heptoxypropanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 101
Patents: 169.14667 Da
Monoisotopic Mass: 2.6
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]+	170.153946	135.3
[M+Na]+	192.135888	143.0
[M-H]-	168.139394	135.6
[M+NH4]+	187.180493	154.1
[M+K]+	208.109828	141.9
[M+H-H2O]+	152.143930	123.7
[M+HCOO]-	214.144871	154.9
[M+CH3COO]-	228.160521	194.7
[M+Na-2H]-	190.121336	140.8
[M]+	169.14612142	134.4
[M]-	169.14721858	134.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe