CID 5012365

477334-28-4

Structural Information

Molecular Formula
C16H13BrF3NO
SMILES
C1=CC(=CC=C1C(=O)CCNC2=CC=C(C=C2)C(F)(F)F)Br
InChI
InChI=1S/C16H13BrF3NO/c17-13-5-1-11(2-6-13)15(22)9-10-21-14-7-3-12(4-8-14)16(18,19)20/h1-8,21H,9-10H2
InChIKey
BIIPFPJTLBNAHZ-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3-[4-(trifluoromethyl)anilino]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.01328 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.02056 179.8
[M+Na]+ 394.00250 189.7
[M-H]- 370.00600 184.7
[M+NH4]+ 389.04710 195.2
[M+K]+ 409.97644 176.2
[M+H-H2O]+ 354.01054 175.5
[M+HCOO]- 416.01148 196.5
[M+CH3COO]- 430.02713 213.3
[M+Na-2H]- 391.98795 183.5
[M]+ 371.01273 194.3
[M]- 371.01383 194.3
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.