CID 94048

58444-07-8

Structural Information

Molecular Formula

C₁₆H₂₅Cl

SMILES

CCCCC#CCCC#CCCCCCCCl

InChI

InChI=1S/C16H25Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-4,7-8,11-16H2,1H3

InChIKey

KALOSERCJZNJMW-UHFFFAOYSA-N

Compound name

16-chlorohexadeca-5,9-diyne

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 252.16447 Da
Monoisotopic Mass: 6.2
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]+	253.17175	159.0
[M+Na]+	275.15369	168.1
[M-H]-	251.15719	159.5
[M+NH4]+	270.19829	171.6
[M+K]+	291.12763	161.8
[M+H-H2O]+	235.16173	146.2
[M+HCOO]-	297.16267	164.9
[M+CH3COO]-	311.17832	217.3
[M+Na-2H]-	273.13914	159.6
[M]+	252.16392	154.6
[M]-	252.16502	154.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.