CID 88177

2,4,6(1h,3h,5h)-pyrimidinetrione, 5-chloro-

Structural Information

Molecular Formula
C4H3ClN2O3
SMILES
C1(C(=O)NC(=O)NC1=O)Cl
InChI
InChI=1S/C4H3ClN2O3/c5-1-2(8)6-4(10)7-3(1)9/h1H,(H2,6,7,8,9,10)
InChIKey
XDDWKERRJNWQIL-UHFFFAOYSA-N
Compound name
5-chloro-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

71
Patents

161.98322 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.99050 127.2
[M+Na]+ 184.97244 137.0
[M-H]- 160.97594 125.7
[M+NH4]+ 180.01704 144.9
[M+K]+ 200.94638 132.9
[M+H-H2O]+ 144.98048 122.4
[M+HCOO]- 206.98142 140.0
[M+CH3COO]- 220.99707 168.6
[M+Na-2H]- 182.95789 131.5
[M]+ 161.98267 123.4
[M]- 161.98377 123.4
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

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