CID 247906

Undecanedinitrile

Structural Information

Molecular Formula

C₁₁H₁₈N₂

SMILES

C(CCCCC#N)CCCCC#N

InChI

InChI=1S/C11H18N2/c12-10-8-6-4-2-1-3-5-7-9-11-13/h1-9H2

InChIKey

ISIQQQYKUPBYSL-UHFFFAOYSA-N

Compound name

undecanedinitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1581
Patents: 178.147 Da
Monoisotopic Mass: 2.3
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]+	179.15428	146.3
[M+Na]+	201.13622	154.3
[M-H]-	177.13972	148.3
[M+NH4]+	196.18082	160.0
[M+K]+	217.11016	152.3
[M+H-H2O]+	161.14426	132.0
[M+HCOO]-	223.14520	158.7
[M+CH3COO]-	237.16085	216.6
[M+Na-2H]-	199.12167	149.2
[M]+	178.14645	140.7
[M]-	178.14755	140.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe