CID 12745427

1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbonitrile

Structural Information

Molecular Formula
C13H24N2O5
SMILES
C1COCCOCCOCCOCCOCCN1C#N
InChI
InChI=1S/C13H24N2O5/c14-13-15-1-3-16-5-7-18-9-11-20-12-10-19-8-6-17-4-2-15/h1-12H2
InChIKey
ANZGDQIYVOSPQQ-UHFFFAOYSA-N
Compound name
1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.16852 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.175796 153.4
[M+Na]+ 311.157738 157.3
[M-H]- 287.161244 154.4
[M+NH4]+ 306.202343 156.2
[M+K]+ 327.131678 160.7
[M+H-H2O]+ 271.165780 142.8
[M+HCOO]- 333.166721 159.9
[M+CH3COO]- 347.182371 160.3
[M+Na-2H]- 309.143186 158.3
[M]+ 288.16797142 141.7
[M]- 288.16906858 141.7
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.