CID 105536

2,7-octadienenitrile, 3,7-dimethyl-

Structural Information

Molecular Formula

C₁₀H₁₅N

SMILES

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

InChI

InChI=1S/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h7H,1,4-6H2,2-3H3

InChIKey

FDLVUUYKEFYJRU-UHFFFAOYSA-N

Compound name

3,7-dimethylocta-2,7-dienenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 149.12045 Da
Monoisotopic Mass: 3.6
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]+	150.127726	135.6
[M+Na]+	172.109668	143.5
[M-H]-	148.113174	136.2
[M+NH4]+	167.154273	155.0
[M+K]+	188.083608	141.6
[M+H-H2O]+	132.117710	124.5
[M+HCOO]-	194.118651	153.5
[M+CH3COO]-	208.134301	192.2
[M+Na-2H]-	170.095116	138.4
[M]+	149.11990142	130.8
[M]-	149.12099858	130.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe