CID 5463415

130786-09-3

Structural Information

Molecular Formula

C₁₂H₁₃N

SMILES

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

InChI

InChI=1S/C12H13N/c1-2-3-7-12(10-13)11-8-5-4-6-9-11/h4-9H,2-3H2,1H3/b12-7+

InChIKey

UYBGOPSMJQAVEH-KPKJPENVSA-N

Compound name

(Z)-2-phenylhex-2-enenitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 213
Patents: 171.1048 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]+	172.11208	141.1
[M+Na]+	194.09402	149.8
[M-H]-	170.09752	143.9
[M+NH4]+	189.13862	159.4
[M+K]+	210.06796	145.6
[M+H-H2O]+	154.10206	128.7
[M+HCOO]-	216.10300	160.4
[M+CH3COO]-	230.11865	193.3
[M+Na-2H]-	192.07947	146.0
[M]+	171.10425	135.7
[M]-	171.10535	135.7

Literature stripe

literature stripe

Patent stripe

patents stripe