CID 4610564

1,3-bis(2,4,5-trichlorophenyl)urea

Structural Information

Molecular Formula
C13H6Cl6N2O
SMILES
C1=C(C(=CC(=C1Cl)Cl)Cl)NC(=O)NC2=CC(=C(C=C2Cl)Cl)Cl
InChI
InChI=1S/C13H6Cl6N2O/c14-5-1-9(18)11(3-7(5)16)20-13(22)21-12-4-8(17)6(15)2-10(12)19/h1-4H,(H2,20,21,22)
InChIKey
XODVBDMLZLHPRK-UHFFFAOYSA-N
Compound name
1,3-bis(2,4,5-trichlorophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

415.8611 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.86838 187.8
[M+Na]+ 438.85032 196.1
[M-H]- 414.85382 186.8
[M+NH4]+ 433.89492 197.8
[M+K]+ 454.82426 191.0
[M+H-H2O]+ 398.85836 184.5
[M+HCOO]- 460.85930 181.7
[M+CH3COO]- 474.87495 224.9
[M+Na-2H]- 436.83577 183.8
[M]+ 415.86055 186.5
[M]- 415.86165 186.5
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

No patent data available for this compound.