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]+ 340.090346 169.5
[M+Na]+ 362.072288 175.7
[M-H]- 338.075794 172.7
[M+NH4]+ 357.116893 181.5
[M+K]+ 378.046228 167.6
[M+H-H2O]+ 322.080330 163.6
[M+HCOO]- 384.081271 191.2
[M+CH3COO]- 398.096921 207.9
[M+Na-2H]- 360.057736 175.4
[M]+ 339.08252142 163.5
[M]- 339.08361858 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