CID 5127352

92013-10-0

Structural Information

Molecular Formula

C₁₂H₁₄O

SMILES

CCCC1CC2=CC=CC=C2C1=O

InChI

InChI=1S/C12H14O/c1-2-5-10-8-9-6-3-4-7-11(9)12(10)13/h3-4,6-7,10H,2,5,8H2,1H3

InChIKey

BHZFSMHRFRREQN-UHFFFAOYSA-N

Compound name

2-propyl-2,3-dihydroinden-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 174.10446 Da
Monoisotopic Mass: 3.1
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]+	175.11174	137.2
[M+Na]+	197.09368	145.9
[M-H]-	173.09718	141.9
[M+NH4]+	192.13828	160.8
[M+K]+	213.06762	142.7
[M+H-H2O]+	157.10172	132.1
[M+HCOO]-	219.10266	160.4
[M+CH3COO]-	233.11831	181.5
[M+Na-2H]-	195.07913	142.2
[M]+	174.10391	137.7
[M]-	174.10501	137.7

Literature stripe

literature stripe

Patent stripe

patents stripe