CID 171119205

Albanitrile g

Structural Information

Molecular Formula
C18H20N2O2
SMILES
C(CCC#CC#CC#CCCCC(C#N)O)CCC(C#N)O
InChI
InChI=1S/C18H20N2O2/c19-15-17(21)13-11-9-7-5-3-1-2-4-6-8-10-12-14-18(22)16-20/h17-18,21-22H,5,7,9-14H2
InChIKey
DYYGFZGSCMLICU-UHFFFAOYSA-N
Compound name
2,17-dihydroxyoctadeca-6,8,10-triynedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.15247 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.15975 149.9
[M+Na]+ 319.14169 152.4
[M-H]- 295.14519 152.6
[M+NH4]+ 314.18629 151.5
[M+K]+ 335.11563 151.2
[M+H-H2O]+ 279.14973 146.2
[M+HCOO]- 341.15067 149.5
[M+CH3COO]- 355.16632 251.6
[M+Na-2H]- 317.12714 147.4
[M]+ 296.15192 147.4
[M]- 296.15302 147.4
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.