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]+ 169.035616 128.7
[M+Na]+ 191.017558 139.6
[M-H]- 167.021064 125.6
[M+NH4]+ 186.062163 141.8
[M+K]+ 206.991498 137.2
[M+H-H2O]+ 151.025600 114.5
[M+HCOO]- 213.026541 144.8
[M+CH3COO]- 227.042191 184.0
[M+Na-2H]- 189.003006 135.7
[M]+ 168.02779142 123.0
[M]- 168.02888858 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.