CID 135416870

40461-95-8

Structural Information

Molecular Formula

C₁₃H₁₃NO₂

SMILES

CC(C)N=CC1=C(C2=CC=CC=C2C1=O)O

InChI

InChI=1S/C13H13NO2/c1-8(2)14-7-11-12(15)9-5-3-4-6-10(9)13(11)16/h3-8,15H,1-2H3

InChIKey

PWGWMEJKKNETTF-UHFFFAOYSA-N

Compound name

3-hydroxy-2-(propan-2-yliminomethyl)inden-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 215.09464 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]+	216.10192	146.4
[M+Na]+	238.08386	155.6
[M-H]-	214.08736	151.7
[M+NH4]+	233.12846	168.2
[M+K]+	254.05780	152.4
[M+H-H2O]+	198.09190	140.9
[M+HCOO]-	260.09284	171.1
[M+CH3COO]-	274.10849	191.6
[M+Na-2H]-	236.06931	150.4
[M]+	215.09409	148.5
[M]-	215.09519	148.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe