CID 11970928

3-methyldodecanonitrile

Structural Information

Molecular Formula

C₁₃H₂₅N

SMILES

CCCCCCCCCC(C)CC#N

InChI

InChI=1S/C13H25N/c1-3-4-5-6-7-8-9-10-13(2)11-12-14/h13H,3-11H2,1-2H3

InChIKey

ZKCZXPOYIUVRIV-UHFFFAOYSA-N

Compound name

3-methyldodecanenitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 133
Patents: 195.1987 Da
Monoisotopic Mass: 5.6
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]+	196.205976	146.5
[M+Na]+	218.187918	152.9
[M-H]-	194.191424	146.5
[M+NH4]+	213.232523	164.4
[M+K]+	234.161858	151.0
[M+H-H2O]+	178.195960	134.7
[M+HCOO]-	240.196901	164.2
[M+CH3COO]-	254.212551	201.9
[M+Na-2H]-	216.173366	149.3
[M]+	195.19815142	144.8
[M]-	195.19924858	144.8

Literature stripe

literature stripe

Patent stripe

patents stripe