CID 21768

Citronitrile

Structural Information

Molecular Formula

C₁₀H₁₅N

SMILES

CC(=CCCC(=CC#N)C)C

InChI

InChI=1S/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6H2,1-3H3

InChIKey

HLCSDJLATUNSSI-UHFFFAOYSA-N

Compound name

3,7-dimethylocta-2,6-dienenitrile

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 23
References: 8204
Patents: 149.12045 Da
Monoisotopic Mass: 3.3
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]+	150.12773	135.9
[M+Na]+	172.10967	143.9
[M-H]-	148.11317	136.6
[M+NH4]+	167.15427	155.4
[M+K]+	188.08361	142.0
[M+H-H2O]+	132.11771	124.8
[M+HCOO]-	194.11865	153.8
[M+CH3COO]-	208.13430	191.6
[M+Na-2H]-	170.09512	138.7
[M]+	149.11990	131.0
[M]-	149.12100	131.0

Literature stripe

literature stripe

Patent stripe

patents stripe