CID 644599

Brn 5453820

Structural Information

Molecular Formula
C13H18N6O3
SMILES
C1COCCN1C2=NC(=NC(=N2)OCC#N)N3CCOCC3
InChI
InChI=1S/C13H18N6O3/c14-1-6-22-13-16-11(18-2-7-20-8-3-18)15-12(17-13)19-4-9-21-10-5-19/h2-10H2
InChIKey
ZDWKNJMIIQMADI-UHFFFAOYSA-N
Compound name
2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

306.14404 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.15132 159.0
[M+Na]+ 329.13326 164.4
[M-H]- 305.13676 158.4
[M+NH4]+ 324.17786 161.6
[M+K]+ 345.10720 162.1
[M+H-H2O]+ 289.14130 138.8
[M+HCOO]- 351.14224 165.1
[M+CH3COO]- 365.15789 165.1
[M+Na-2H]- 327.11871 163.0
[M]+ 306.14349 149.6
[M]- 306.14459 149.6
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