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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.109156 148.1
[M+Na]+ 219.091098 158.1
[M-H]- 195.094604 149.0
[M+NH4]+ 214.135703 162.0
[M+K]+ 235.065038 152.6
[M+H-H2O]+ 179.099140 135.8
[M+HCOO]- 241.100081 154.8
[M+CH3COO]- 255.115731 210.1
[M+Na-2H]- 217.076546 150.0
[M]+ 196.10133142 142.8
[M]- 196.10242858 142.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.