CID 3498373

N-(4-methyl-3-nitrophenyl)-n'-(3-(trifluoromethyl)phenyl)urea

Structural Information

Molecular Formula
C15H12F3N3O3
SMILES
CC1=C(C=C(C=C1)NC(=O)NC2=CC=CC(=C2)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C15H12F3N3O3/c1-9-5-6-12(8-13(9)21(23)24)20-14(22)19-11-4-2-3-10(7-11)15(16,17)18/h2-8H,1H3,(H2,19,20,22)
InChIKey
FBVJBQQHWDBHNV-UHFFFAOYSA-N
Compound name
1-(4-methyl-3-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

339.08307 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.09035 169.5
[M+Na]+ 362.07229 175.7
[M-H]- 338.07579 172.7
[M+NH4]+ 357.11689 181.5
[M+K]+ 378.04623 167.6
[M+H-H2O]+ 322.08033 163.6
[M+HCOO]- 384.08127 191.2
[M+CH3COO]- 398.09692 207.9
[M+Na-2H]- 360.05774 175.4
[M]+ 339.08252 163.5
[M]- 339.08362 163.5
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