CID 364815

Nsc631575

Structural Information

Molecular Formula

C₁₃H₁₃NO₃

SMILES

CN(C)CC1=C(C2=CC=CC=C2C(=O)C1=O)O

InChI

InChI=1S/C13H13NO3/c1-14(2)7-10-11(15)8-5-3-4-6-9(8)12(16)13(10)17/h3-6,15H,7H2,1-2H3

InChIKey

SXPGVAAKSUTXPQ-UHFFFAOYSA-N

Compound name

3-[(dimethylamino)methyl]-4-hydroxynaphthalene-1,2-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 231.08954 Da
Monoisotopic Mass: 0.7
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]+	232.096816	147.5
[M+Na]+	254.078758	156.5
[M-H]-	230.082264	152.8
[M+NH4]+	249.123363	166.8
[M+K]+	270.052698	154.2
[M+H-H2O]+	214.086800	141.4
[M+HCOO]-	276.087741	170.2
[M+CH3COO]-	290.103391	196.2
[M+Na-2H]-	252.064206	152.4
[M]+	231.08899142	149.4
[M]-	231.09008858	149.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe