CID 3085572

3,5-dodecadiyne, 12-chloro-

Structural Information

Molecular Formula

C₁₂H₁₇Cl

SMILES

CCC#CC#CCCCCCCCl

InChI

InChI=1S/C12H17Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2,7-12H2,1H3

InChIKey

RJNOQFUNVJLFND-UHFFFAOYSA-N

Compound name

12-chlorododeca-3,5-diyne

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 196.10188 Da
Monoisotopic Mass: 4.5
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]+	197.10916	148.1
[M+Na]+	219.09110	158.1
[M-H]-	195.09460	149.0
[M+NH4]+	214.13570	162.0
[M+K]+	235.06504	152.6
[M+H-H2O]+	179.09914	135.8
[M+HCOO]-	241.10008	154.8
[M+CH3COO]-	255.11573	210.1
[M+Na-2H]-	217.07655	150.0
[M]+	196.10133	142.8
[M]-	196.10243	142.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.