CID 5141698

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

Structural Information

Molecular Formula
C8H7Cl3N2O
SMILES
CNC(=O)NC1=CC(=C(C=C1Cl)Cl)Cl
InChI
InChI=1S/C8H7Cl3N2O/c1-12-8(14)13-7-3-5(10)4(9)2-6(7)11/h2-3H,1H3,(H2,12,13,14)
InChIKey
CBCJXXNRLFZKND-UHFFFAOYSA-N
Compound name
1-methyl-3-(2,4,5-trichlorophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.9624 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.96968 150.1
[M+Na]+ 274.95162 160.0
[M-H]- 250.95512 152.5
[M+NH4]+ 269.99622 168.4
[M+K]+ 290.92556 154.3
[M+H-H2O]+ 234.95966 147.1
[M+HCOO]- 296.96060 161.2
[M+CH3COO]- 310.97625 195.9
[M+Na-2H]- 272.93707 153.3
[M]+ 251.96185 152.4
[M]- 251.96295 152.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe