CID 5186

Scriptaid

Structural Information

Molecular Formula

C₁₈H₁₈N₂O₄

SMILES

C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CCCCCC(=O)NO

InChI

InChI=1S/C18H18N2O4/c21-15(19-24)10-2-1-3-11-20-17(22)13-8-4-6-12-7-5-9-14(16(12)13)18(20)23/h4-9,24H,1-3,10-11H2,(H,19,21)

InChIKey

JTDYUFSDZATMKU-UHFFFAOYSA-N

Compound name

6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-hydroxyhexanamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 110
References: 4936
Patents: 326.12665 Da
Monoisotopic Mass: 2.0
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]+	327.13393	174.7
[M+Na]+	349.11587	181.2
[M-H]-	325.11937	176.1
[M+NH4]+	344.16047	188.7
[M+K]+	365.08981	176.6
[M+H-H2O]+	309.12391	166.5
[M+HCOO]-	371.12485	191.3
[M+CH3COO]-	385.14050	211.8
[M+Na-2H]-	347.10132	179.3
[M]+	326.12610	176.7
[M]-	326.12720	176.7

Literature stripe

literature stripe

Patent stripe

patents stripe