CID 72817

Coumarin 307

Structural Information

Molecular Formula

C₁₃H₁₂F₃NO₂

SMILES

CCNC1=CC2=C(C=C1C)C(=CC(=O)O2)C(F)(F)F

InChI

InChI=1S/C13H12F3NO2/c1-3-17-10-6-11-8(4-7(10)2)9(13(14,15)16)5-12(18)19-11/h4-6,17H,3H2,1-2H3

InChIKey

NRZJOTSUPLCYDJ-UHFFFAOYSA-N

Compound name

7-(ethylamino)-6-methyl-4-(trifluoromethyl)chromen-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 6
References: 2203
Patents: 271.082 Da
Monoisotopic Mass: 3.1
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]+	272.08928	156.5
[M+Na]+	294.07122	167.5
[M-H]-	270.07472	158.8
[M+NH4]+	289.11582	173.2
[M+K]+	310.04516	164.4
[M+H-H2O]+	254.07926	147.8
[M+HCOO]-	316.08020	175.4
[M+CH3COO]-	330.09585	201.7
[M+Na-2H]-	292.05667	163.0
[M]+	271.08145	156.2
[M]-	271.08255	156.2

Literature stripe

literature stripe

Patent stripe

patents stripe