CID 68400

Triuret

Structural Information

Molecular Formula
C3H6N4O3
SMILES
C(=O)(N)NC(=O)NC(=O)N
InChI
InChI=1S/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)
InChIKey
WNVQBUHCOYRLPA-UHFFFAOYSA-N
Compound name
1,3-dicarbamoylurea
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

10
References

2410
Patents

146.04399 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.05127 127.3
[M+Na]+ 169.03321 132.6
[M-H]- 145.03671 127.2
[M+NH4]+ 164.07781 146.5
[M+K]+ 185.00715 133.6
[M+H-H2O]+ 129.04125 121.0
[M+HCOO]- 191.04219 153.1
[M+CH3COO]- 205.05784 180.7
[M+Na-2H]- 167.01866 130.7
[M]+ 146.04344 121.9
[M]- 146.04454 121.9
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