CID 560917

Refchem:1092797

Structural Information

Molecular Formula
C13H18O
SMILES
C1CCC#CCCOCCC#CCC1
InChI
InChI=1S/C13H18O/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1/h1-5,10-13H2
InChIKey
ISEQOSOYOGJYOG-UHFFFAOYSA-N
Compound name
1-oxacyclotetradeca-4,11-diyne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

190.13577 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.143046 145.5
[M+Na]+ 213.124988 145.7
[M-H]- 189.128494 145.8
[M+NH4]+ 208.169593 159.8
[M+K]+ 229.098928 146.8
[M+H-H2O]+ 173.133030 142.5
[M+HCOO]- 235.133971 160.6
[M+CH3COO]- 249.149621 175.0
[M+Na-2H]- 211.110436 148.9
[M]+ 190.13522142 134.1
[M]- 190.13631858 134.1
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