CID 75529882

882865-83-0

Structural Information

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

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.010696 184.5
[M+Na]+ 422.992638 193.2
[M-H]- 398.996144 189.4
[M+NH4]+ 418.037243 198.2
[M+K]+ 438.966578 180.1
[M+H-H2O]+ 383.000680 179.3
[M+HCOO]- 445.001621 201.4
[M+CH3COO]- 459.017271 218.8
[M+Na-2H]- 420.978086 187.5
[M]+ 400.00287142 198.1
[M]- 400.00396858 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.