CID 8481465

Ns00116404

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

CN(C)CC1=CC(=O)OC2=C1C=CC(=C2)O

InChI

InChI=1S/C12H13NO3/c1-13(2)7-8-5-12(15)16-11-6-9(14)3-4-10(8)11/h3-6,14H,7H2,1-2H3

InChIKey

KKITYPITUYVFAA-UHFFFAOYSA-N

Compound name

4-[(dimethylamino)methyl]-7-hydroxychromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 219.08954 Da
Monoisotopic Mass: 1.4
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]+	220.096816	144.9
[M+Na]+	242.078758	154.4
[M-H]-	218.082264	151.1
[M+NH4]+	237.123363	163.4
[M+K]+	258.052698	153.5
[M+H-H2O]+	202.086800	138.5
[M+HCOO]-	264.087741	168.3
[M+CH3COO]-	278.103391	192.5
[M+Na-2H]-	240.064206	152.7
[M]+	219.08899142	148.8
[M]-	219.09008858	148.8

Literature stripe

literature stripe

Patent stripe

patents stripe