CID 8827

1,3-bis(hydroxymethyl)urea

Structural Information

Molecular Formula
C3H8N2O3
SMILES
C(NC(=O)NCO)O
InChI
InChI=1S/C3H8N2O3/c6-1-4-3(8)5-2-7/h6-7H,1-2H2,(H2,4,5,8)
InChIKey
QUBQYFYWUJJAAK-UHFFFAOYSA-N
Compound name
1,3-bis(hydroxymethyl)urea
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

8
References

25142
Patents

120.05349 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.060766 121.9
[M+Na]+ 143.042708 127.8
[M-H]- 119.046214 119.8
[M+NH4]+ 138.087313 142.2
[M+K]+ 159.016648 127.7
[M+H-H2O]+ 103.050750 116.9
[M+HCOO]- 165.051691 145.5
[M+CH3COO]- 179.067341 167.4
[M+Na-2H]- 141.028156 128.5
[M]+ 120.05294142 119.3
[M]- 120.05403858 119.3
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