CID 100790

Coumarin 340

Structural Information

Molecular Formula

C₁₃H₁₀F₃NO₂

SMILES

C1CC2=CC3=C(C=C2NC1)OC(=O)C=C3C(F)(F)F

InChI

InChI=1S/C13H10F3NO2/c14-13(15,16)9-5-12(18)19-11-6-10-7(4-8(9)11)2-1-3-17-10/h4-6,17H,1-3H2

InChIKey

XJDJBMLMMBPNGL-UHFFFAOYSA-N

Compound name

4-(trifluoromethyl)-6,7,8,9-tetrahydropyrano[3,2-g]quinolin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 32
Patents: 269.06638 Da
Monoisotopic Mass: 2.7
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]+	270.073656	155.4
[M+Na]+	292.055598	165.2
[M-H]-	268.059104	155.0
[M+NH4]+	287.100203	170.7
[M+K]+	308.029538	160.6
[M+H-H2O]+	252.063640	145.9
[M+HCOO]-	314.064581	167.3
[M+CH3COO]-	328.080231	194.2
[M+Na-2H]-	290.041046	162.7
[M]+	269.06583142	150.1
[M]-	269.06692858	150.1

Literature stripe

literature stripe

Patent stripe

patents stripe