CID 4620363

882748-37-0

Structural Information

Molecular Formula
C15H12BrClFNO
SMILES
C1=CC(=CC=C1C(=O)CCNC2=CC(=C(C=C2)F)Cl)Br
InChI
InChI=1S/C15H12BrClFNO/c16-11-3-1-10(2-4-11)15(20)7-8-19-12-5-6-14(18)13(17)9-12/h1-6,9,19H,7-8H2
InChIKey
IJUNDKIPRPLEQJ-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3-(3-chloro-4-fluoroanilino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.97748 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.98476 170.6
[M+Na]+ 377.96670 182.3
[M-H]- 353.97020 178.3
[M+NH4]+ 373.01130 188.0
[M+K]+ 393.94064 167.7
[M+H-H2O]+ 337.97474 168.8
[M+HCOO]- 399.97568 186.9
[M+CH3COO]- 413.99133 210.2
[M+Na-2H]- 375.95215 174.8
[M]+ 354.97693 190.2
[M]- 354.97803 190.2
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.