CID 9938203

Eht 1864

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=CC(=O)C(=CO2)OCCCCCSC3=C4C=CC(=CC4=NC=C3)C(F)(F)F

InChI

InChI=1S/C25H27F3N2O4S/c26-25(27,28)18-4-5-20-21(14-18)29-7-6-24(20)35-13-3-1-2-10-33-23-17-34-19(15-22(23)31)16-30-8-11-32-12-9-30/h4-7,14-15,17H,1-3,8-13,16H2

InChIKey

MIDUFIRTIFUTQA-UHFFFAOYSA-N

Compound name

2-(morpholin-4-ylmethyl)-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-4-one

Related CIDs

2D Structure

2
Annotation Hits: 54
References: 95
Patents: 508.16437 Da
Monoisotopic Mass: 4.2
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]+	509.17165	221.1
[M+Na]+	531.15359	227.0
[M-H]-	507.15709	224.8
[M+NH4]+	526.19819	223.2
[M+K]+	547.12753	222.0
[M+H-H2O]+	491.16163	206.8
[M+HCOO]-	553.16257	225.6
[M+CH3COO]-	567.17822	238.3
[M+Na-2H]-	529.13904	221.1
[M]+	508.16382	222.6
[M]-	508.16492	222.6

Literature stripe

Patent stripe