CID 89821

22753-80-6

Structural Information

Molecular Formula

C₁₅H₁₁ClF₃NO

SMILES

C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)Cl)NCC(F)(F)F

InChI

InChI=1S/C15H11ClF3NO/c16-11-6-7-13(20-9-15(17,18)19)12(8-11)14(21)10-4-2-1-3-5-10/h1-8,20H,9H2

InChIKey

MKBQTVZIYPYTSC-UHFFFAOYSA-N

Compound name

[5-chloro-2-(2,2,2-trifluoroethylamino)phenyl]-phenylmethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 313.04813 Da
Monoisotopic Mass: 5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	314.055406	165.3
[M+Na]+	336.037348	174.0
[M-H]-	312.040854	168.1
[M+NH4]+	331.081953	180.4
[M+K]+	352.011288	167.4
[M+H-H2O]+	296.045390	156.1
[M+HCOO]-	358.046331	180.5
[M+CH3COO]-	372.061981	205.7
[M+Na-2H]-	334.022796	169.0
[M]+	313.04758142	163.4
[M]-	313.04867858	163.4

Literature stripe

literature stripe

Patent stripe

patents stripe