CID 90486693

N-(4-(bromoacetyl)phenyl)-n'-(3-(trifluoromethyl)phenyl)urea

Structural Information

Molecular Formula
C16H12BrF3N2O2
SMILES
C1=CC(=CC(=C1)NC(=O)NC2=CC=C(C=C2)C(=O)CBr)C(F)(F)F
InChI
InChI=1S/C16H12BrF3N2O2/c17-9-14(23)10-4-6-12(7-5-10)21-15(24)22-13-3-1-2-11(8-13)16(18,19)20/h1-8H,9H2,(H2,21,22,24)
InChIKey
BEUUUAQITBRIEY-UHFFFAOYSA-N
Compound name
1-[4-(2-bromoacetyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.00342 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.01070 184.5
[M+Na]+ 422.99264 193.2
[M-H]- 398.99614 189.4
[M+NH4]+ 418.03724 198.2
[M+K]+ 438.96658 180.1
[M+H-H2O]+ 383.00068 179.3
[M+HCOO]- 445.00162 201.4
[M+CH3COO]- 459.01727 218.8
[M+Na-2H]- 420.97809 187.5
[M]+ 400.00287 198.1
[M]- 400.00397 198.1
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.