CID 4454757

480438-94-6

Structural Information

Molecular Formula

C₁₃H₈F₃NO₃

SMILES

C=CC(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F

InChI

InChI=1S/C13H8F3NO3/c1-2-11(18)17-7-3-4-8-9(13(14,15)16)6-12(19)20-10(8)5-7/h2-6H,1H2,(H,17,18)

InChIKey

WJZFVBAYCVHWRE-UHFFFAOYSA-N

Compound name

N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]prop-2-enamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 283.04562 Da
Monoisotopic Mass: 2.5
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]+	284.052896	156.8
[M+Na]+	306.034838	167.1
[M-H]-	282.038344	158.8
[M+NH4]+	301.079443	172.4
[M+K]+	322.008778	163.9
[M+H-H2O]+	266.042880	148.0
[M+HCOO]-	328.043821	175.4
[M+CH3COO]-	342.059471	201.2
[M+Na-2H]-	304.020286	163.0
[M]+	283.04507142	155.5
[M]-	283.04616858	155.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe