CID 9719

Halocarban

Structural Information

Molecular Formula
C14H9Cl2F3N2O
SMILES
C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F)Cl
InChI
InChI=1S/C14H9Cl2F3N2O/c15-8-1-3-9(4-2-8)20-13(22)21-10-5-6-12(16)11(7-10)14(17,18)19/h1-7H,(H2,20,21,22)
InChIKey
ZFSXZJXLKAJIGS-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

52
References

4938
Patents

348.0044 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.011676 170.9
[M+Na]+ 370.993618 180.6
[M-H]- 346.997124 173.5
[M+NH4]+ 366.038223 185.2
[M+K]+ 386.967558 173.1
[M+H-H2O]+ 331.001660 162.6
[M+HCOO]- 393.002601 182.5
[M+CH3COO]- 407.018251 211.8
[M+Na-2H]- 368.979066 174.0
[M]+ 348.00385142 169.8
[M]- 348.00494858 169.8
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