CID 5703688

Chembl3730921

Structural Information

Molecular Formula

C₁₅H₁₂F₃NO₃

SMILES

C1=COC(=C1)CNC(=O)/C=C/C2=CC=C(C=C2)OC(F)(F)F

InChI

InChI=1S/C15H12F3NO3/c16-15(17,18)22-12-6-3-11(4-7-12)5-8-14(20)19-10-13-2-1-9-21-13/h1-9H,10H2,(H,19,20)/b8-5+

InChIKey

FHSBJJLWECQUMM-VMPITWQZSA-N

Compound name

(E)-N-(furan-2-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 311.07693 Da
Monoisotopic Mass: 3.4
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]+	312.084206	167.1
[M+Na]+	334.066148	174.2
[M-H]-	310.069654	170.5
[M+NH4]+	329.110753	181.6
[M+K]+	350.040088	171.2
[M+H-H2O]+	294.074190	157.5
[M+HCOO]-	356.075131	187.3
[M+CH3COO]-	370.090781	202.8
[M+Na-2H]-	332.051596	170.6
[M]+	311.07638142	165.7
[M]-	311.07747858	165.7

Literature stripe

literature stripe

Patent stripe

patents stripe