CID 78746

Dodec-11-enenitrile

Structural Information

Molecular Formula

C₁₂H₂₁N

SMILES

C=CCCCCCCCCCC#N

InChI

InChI=1S/C12H21N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2H,1,3-11H2

InChIKey

JCXSQWLYMCCGSN-UHFFFAOYSA-N

Compound name

dodec-11-enenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 179.1674 Da
Monoisotopic Mass: 4.2
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]+	180.174676	140.6
[M+Na]+	202.156618	147.9
[M-H]-	178.160124	140.7
[M+NH4]+	197.201223	159.1
[M+K]+	218.130558	145.3
[M+H-H2O]+	162.164660	129.0
[M+HCOO]-	224.165601	159.6
[M+CH3COO]-	238.181251	197.7
[M+Na-2H]-	200.142066	145.1
[M]+	179.16685142	138.6
[M]-	179.16794858	138.6

Literature stripe

literature stripe

Patent stripe

patents stripe