CID 131751498

(s)-curzeone

Structural Information

Molecular Formula

C₁₅H₁₆O₂

SMILES

CC1CCC2=C(C1=O)C3=C(C=C2C)OC=C3C

InChI

InChI=1S/C15H16O2/c1-8-4-5-11-9(2)6-12-13(10(3)7-17-12)14(11)15(8)16/h6-8H,4-5H2,1-3H3

InChIKey

YBJIFGYQRRWWFW-UHFFFAOYSA-N

Compound name

1,5,8-trimethyl-7,8-dihydro-6H-benzo[e][1]benzofuran-9-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 228.11504 Da
Monoisotopic Mass: 3.7
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]+	229.12232	148.4
[M+Na]+	251.10426	160.0
[M-H]-	227.10776	155.7
[M+NH4]+	246.14886	170.3
[M+K]+	267.07820	156.9
[M+H-H2O]+	211.11230	143.4
[M+HCOO]-	273.11324	169.7
[M+CH3COO]-	287.12889	163.0
[M+Na-2H]-	249.08971	153.4
[M]+	228.11449	152.1
[M]-	228.11559	152.1

Literature stripe

literature stripe

Patent stripe

patents stripe