CID 6437568

68555-29-3

Structural Information

Molecular Formula

C₁₃H₁₅N

SMILES

C/C(=C\CC#N)/CCC1=CC=CC=C1

InChI

InChI=1S/C13H15N/c1-12(6-5-11-14)9-10-13-7-3-2-4-8-13/h2-4,6-8H,5,9-10H2,1H3/b12-6+

InChIKey

XVXZMGMMEQKDRK-WUXMJOGZSA-N

Compound name

(E)-4-methyl-6-phenylhex-3-enenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 185.12045 Da
Monoisotopic Mass: 3.4
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]+	186.12773	145.1
[M+Na]+	208.10967	153.4
[M-H]-	184.11317	147.8
[M+NH4]+	203.15427	162.9
[M+K]+	224.08361	149.0
[M+H-H2O]+	168.11771	132.5
[M+HCOO]-	230.11865	164.1
[M+CH3COO]-	244.13430	196.0
[M+Na-2H]-	206.09512	149.6
[M]+	185.11990	140.0
[M]-	185.12100	140.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe