CID 137070

1,8-cyclotetradecadiyne

Structural Information

Molecular Formula
C14H20
SMILES
C1CCC#CCCCCCC#CCC1
InChI
InChI=1S/C14H20/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1/h1-5,10-14H2
InChIKey
BVTCHBNCNJEJTD-UHFFFAOYSA-N
Compound name
cyclotetradeca-1,8-diyne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

188.1565 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.163776 147.3
[M+Na]+ 211.145718 147.0
[M-H]- 187.149224 146.8
[M+NH4]+ 206.190323 162.9
[M+K]+ 227.119658 146.4
[M+H-H2O]+ 171.153760 144.1
[M+HCOO]- 233.154701 162.7
[M+CH3COO]- 247.170351 176.2
[M+Na-2H]- 209.131166 149.1
[M]+ 188.15595142 134.3
[M]- 188.15704858 134.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe