CID 75961

1,3-indandione, 2-propionyl-

Structural Information

Molecular Formula

C₁₂H₁₀O₃

SMILES

CCC(=O)C1C(=O)C2=CC=CC=C2C1=O

InChI

InChI=1S/C12H10O3/c1-2-9(13)10-11(14)7-5-3-4-6-8(7)12(10)15/h3-6,10H,2H2,1H3

InChIKey

KNOZCKSSLOTBPA-UHFFFAOYSA-N

Compound name

2-propanoylindene-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 202.06299 Da
Monoisotopic Mass: 1.8
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]+	203.07027	140.2
[M+Na]+	225.05221	149.9
[M-H]-	201.05571	145.4
[M+NH4]+	220.09681	162.6
[M+K]+	241.02615	147.1
[M+H-H2O]+	185.06025	135.4
[M+HCOO]-	247.06119	163.2
[M+CH3COO]-	261.07684	185.9
[M+Na-2H]-	223.03766	143.6
[M]+	202.06244	142.1
[M]-	202.06354	142.1

Literature stripe

literature stripe

Patent stripe

patents stripe