CID 5365640

4-hexadecen-6-yne, (e)-

Structural Information

Molecular Formula

C₁₆H₂₈

SMILES

CCCCCCCCCC#C/C=C/CCC

InChI

InChI=1S/C16H28/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h7,9H,3-6,8,10,12,14-16H2,1-2H3/b9-7+

InChIKey

XZDCEQPWFZIZPQ-VQHVLOKHSA-N

Compound name

(E)-hexadec-4-en-6-yne

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 220.2191 Da
Monoisotopic Mass: 7.3
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]+	221.226376	153.8
[M+Na]+	243.208318	160.5
[M-H]-	219.211824	152.4
[M+NH4]+	238.252923	170.9
[M+K]+	259.182258	156.0
[M+H-H2O]+	203.216360	142.4
[M+HCOO]-	265.217301	169.6
[M+CH3COO]-	279.232951	200.0
[M+Na-2H]-	241.193766	155.9
[M]+	220.21855142	152.0
[M]-	220.21964858	152.0

Literature stripe

literature stripe

Patent stripe

patents stripe