CID 4404105

N-[3,5-bis(trifluoromethyl)phenyl]-n'-[3-(trifluoromethyl)phenyl]urea

Structural Information

Molecular Formula
C16H9F9N2O
SMILES
C1=CC(=CC(=C1)NC(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C16H9F9N2O/c17-14(18,19)8-2-1-3-11(5-8)26-13(28)27-12-6-9(15(20,21)22)4-10(7-12)16(23,24)25/h1-7H,(H2,26,27,28)
InChIKey
NRTNVBVDGFFOPA-UHFFFAOYSA-N
Compound name
1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

416.05713 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.06441 186.5
[M+Na]+ 439.04635 195.4
[M-H]- 415.04985 182.3
[M+NH4]+ 434.09095 196.1
[M+K]+ 455.02029 189.2
[M+H-H2O]+ 399.05439 171.7
[M+HCOO]- 461.05533 196.8
[M+CH3COO]- 475.07098 226.4
[M+Na-2H]- 437.03180 187.9
[M]+ 416.05658 173.0
[M]- 416.05768 173.0
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