CID 33674

27032-78-6

Structural Information

Molecular Formula
C3H5N3O2
SMILES
C1NC(=O)NC(=O)N1
InChI
InChI=1S/C3H5N3O2/c7-2-4-1-5-3(8)6-2/h1H2,(H3,4,5,6,7,8)
InChIKey
YTFXKURWTLWPKK-UHFFFAOYSA-N
Compound name
1,3,5-triazinane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

447
Patents

115.03818 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.04546 123.5
[M+Na]+ 138.02740 130.6
[M-H]- 114.03090 118.6
[M+NH4]+ 133.07200 139.6
[M+K]+ 154.00134 127.5
[M+H-H2O]+ 98.035440 116.9
[M+HCOO]- 160.03638 137.9
[M+CH3COO]- 174.05203 158.4
[M+Na-2H]- 136.01285 129.3
[M]+ 115.03763 114.7
[M]- 115.03873 114.7
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