CID 27878

5,6-dimethyl-2,3-dihydro-1h-inden-1-one

Structural Information

Molecular Formula

C₁₁H₁₂O

SMILES

CC1=CC2=C(C=C1C)C(=O)CC2

InChI

InChI=1S/C11H12O/c1-7-5-9-3-4-11(12)10(9)6-8(7)2/h5-6H,3-4H2,1-2H3

InChIKey

ZAZMJPVXTZEDDN-UHFFFAOYSA-N

Compound name

5,6-dimethyl-2,3-dihydroinden-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 136
Patents: 160.08882 Da
Monoisotopic Mass: 2.4
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]+	161.096096	131.6
[M+Na]+	183.078038	141.7
[M-H]-	159.081544	136.9
[M+NH4]+	178.122643	156.1
[M+K]+	199.051978	138.8
[M+H-H2O]+	143.086080	127.1
[M+HCOO]-	205.087021	155.2
[M+CH3COO]-	219.102671	179.7
[M+Na-2H]-	181.063486	136.6
[M]+	160.08827142	132.2
[M]-	160.08936858	132.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe