CID 5400

Ter14687

Structural Information

Molecular Formula

C₁₂H₁₅NO

SMILES

CN(C)CC1CC2=CC=CC=C2C1=O

InChI

InChI=1S/C12H15NO/c1-13(2)8-10-7-9-5-3-4-6-11(9)12(10)14/h3-6,10H,7-8H2,1-2H3

InChIKey

IOXRKHWIYNWYFF-UHFFFAOYSA-N

Compound name

2-[(dimethylamino)methyl]-2,3-dihydroinden-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 28
Patents: 189.11537 Da
Monoisotopic Mass: 1.7
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]+	190.12265	141.1
[M+Na]+	212.10459	149.0
[M-H]-	188.10809	147.1
[M+NH4]+	207.14919	164.3
[M+K]+	228.07853	147.1
[M+H-H2O]+	172.11263	135.3
[M+HCOO]-	234.11357	165.8
[M+CH3COO]-	248.12922	189.8
[M+Na-2H]-	210.09004	145.7
[M]+	189.11482	142.2
[M]-	189.11592	142.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe