CID 3033030

Citronellyl nitrile

Structural Information

Molecular Formula

C₁₀H₁₇N

SMILES

CC(CCC=C(C)C)CC#N

InChI

InChI=1S/C10H17N/c1-9(2)5-4-6-10(3)7-8-11/h5,10H,4,6-7H2,1-3H3

InChIKey

MTDAKBBUYMYKAR-UHFFFAOYSA-N

Compound name

3,7-dimethyloct-6-enenitrile

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 3
References: 6803
Patents: 151.1361 Da
Monoisotopic Mass: 3.2
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]+	152.14338	135.9
[M+Na]+	174.12532	143.6
[M-H]-	150.12882	136.6
[M+NH4]+	169.16992	155.3
[M+K]+	190.09926	142.2
[M+H-H2O]+	134.13336	124.8
[M+HCOO]-	196.13430	153.7
[M+CH3COO]-	210.14995	193.0
[M+Na-2H]-	172.11077	138.8
[M]+	151.13555	131.8
[M]-	151.13665	131.8

Literature stripe

literature stripe

Patent stripe

patents stripe