CID 17092

Dodecanenitrile

Structural Information

Molecular Formula

C₁₂H₂₃N

SMILES

CCCCCCCCCCCC#N

InChI

InChI=1S/C12H23N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-11H2,1H3

InChIKey

VXCUURYYWGCLIH-UHFFFAOYSA-N

Compound name

dodecanenitrile

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 3442
Patents: 181.18304 Da
Monoisotopic Mass: 4.7
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]+	182.19032	140.9
[M+Na]+	204.17226	147.9
[M-H]-	180.17576	141.0
[M+NH4]+	199.21686	159.4
[M+K]+	220.14620	145.9
[M+H-H2O]+	164.18030	129.2
[M+HCOO]-	226.18124	159.7
[M+CH3COO]-	240.19689	198.5
[M+Na-2H]-	202.15771	145.4
[M]+	181.18249	139.5
[M]-	181.18359	139.5

Literature stripe

literature stripe

Patent stripe

patents stripe