CID 3071538

Acetonitrile, ((1,4,5,6-tetrahydro-4,6-dioxo-1,3,5-triazin-2-yl)oxy)-, dihydrate

Structural Information

Molecular Formula
C5H4N4O3
SMILES
C(C#N)OC1=NC(=O)NC(=O)N1
InChI
InChI=1S/C5H4N4O3/c6-1-2-12-5-8-3(10)7-4(11)9-5/h2H2,(H2,7,8,9,10,11)
InChIKey
BYVDEPONSBVYIL-UHFFFAOYSA-N
Compound name
2-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)oxy]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

168.02834 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.03562 128.7
[M+Na]+ 191.01756 139.6
[M-H]- 167.02106 125.6
[M+NH4]+ 186.06216 141.8
[M+K]+ 206.99150 137.2
[M+H-H2O]+ 151.02560 114.5
[M+HCOO]- 213.02654 144.8
[M+CH3COO]- 227.04219 184.0
[M+Na-2H]- 189.00301 135.7
[M]+ 168.02779 123.0
[M]- 168.02889 123.0
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

No patent data available for this compound.