CID 72818

Coumarin 355

Structural Information

Molecular Formula

C₁₅H₁₄F₃NO₂

SMILES

CCN1CCCC2=CC3=C(C=C21)OC(=O)C=C3C(F)(F)F

InChI

InChI=1S/C15H14F3NO2/c1-2-19-5-3-4-9-6-10-11(15(16,17)18)7-14(20)21-13(10)8-12(9)19/h6-8H,2-5H2,1H3

InChIKey

FNGKJWDTEBDTNX-UHFFFAOYSA-N

Compound name

9-ethyl-4-(trifluoromethyl)-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 297.09766 Da
Monoisotopic Mass: 3.2
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]+	298.10494	165.3
[M+Na]+	320.08688	175.6
[M-H]-	296.09038	166.3
[M+NH4]+	315.13148	180.5
[M+K]+	336.06082	171.4
[M+H-H2O]+	280.09492	155.2
[M+HCOO]-	342.09586	178.0
[M+CH3COO]-	356.11151	203.8
[M+Na-2H]-	318.07233	171.1
[M]+	297.09711	162.8
[M]-	297.09821	162.8

Literature stripe

literature stripe

Patent stripe

patents stripe