CID 8313

Dicloralurea

Structural Information

Molecular Formula
C5H6Cl6N2O3
SMILES
C(C(Cl)(Cl)Cl)(NC(=O)NC(C(Cl)(Cl)Cl)O)O
InChI
InChI=1S/C5H6Cl6N2O3/c6-4(7,8)1(14)12-3(16)13-2(15)5(9,10)11/h1-2,14-15H,(H2,12,13,16)
InChIKey
PPJXIHLNYDVTDI-UHFFFAOYSA-N
Compound name
1,3-bis(2,2,2-trichloro-1-hydroxyethyl)urea
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

11
References

5028
Patents

351.85095 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.85823 167.1
[M+Na]+ 374.84017 170.9
[M-H]- 350.84367 159.8
[M+NH4]+ 369.88477 177.5
[M+K]+ 390.81411 167.6
[M+H-H2O]+ 334.84821 167.6
[M+HCOO]- 396.84915 155.6
[M+CH3COO]- 410.86480 207.7
[M+Na-2H]- 372.82562 165.2
[M]+ 351.85040 161.1
[M]- 351.85150 161.1
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