CID 478242

1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-pyridyl)urea

Structural Information

Molecular Formula
C14H9F6N3O
SMILES
C1=CN=CC=C1NC(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C14H9F6N3O/c15-13(16,17)8-5-9(14(18,19)20)7-11(6-8)23-12(24)22-10-1-3-21-4-2-10/h1-7H,(H2,21,22,23,24)
InChIKey
LQONSCBAPKYXHV-UHFFFAOYSA-N
Compound name
1-[3,5-bis(trifluoromethyl)phenyl]-3-pyridin-4-ylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.06497 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.07225 172.5
[M+Na]+ 372.05419 180.7
[M-H]- 348.05769 170.5
[M+NH4]+ 367.09879 183.5
[M+K]+ 388.02813 175.2
[M+H-H2O]+ 332.06223 159.2
[M+HCOO]- 394.06317 187.2
[M+CH3COO]- 408.07882 213.7
[M+Na-2H]- 370.03964 176.8
[M]+ 349.06442 163.1
[M]- 349.06552 163.1
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

No patent data available for this compound.