CID 219045

103422-56-6

Structural Information

Molecular Formula

C₁₄H₁₅N₃O₂

SMILES

CC(=O)NC1=CC2=C(C=C1)C3=NNC(=O)CC3CC2

InChI

InChI=1S/C14H15N3O2/c1-8(18)15-11-4-5-12-9(6-11)2-3-10-7-13(19)16-17-14(10)12/h4-6,10H,2-3,7H2,1H3,(H,15,18)(H,16,19)

InChIKey

BGYKFEZDXJOZNT-UHFFFAOYSA-N

Compound name

N-(3-oxo-4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-8-yl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 5
Patents: 257.11642 Da
Monoisotopic Mass: 0.5
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]+	258.123696	157.1
[M+Na]+	280.105638	163.8
[M-H]-	256.109144	157.8
[M+NH4]+	275.150243	172.2
[M+K]+	296.079578	158.9
[M+H-H2O]+	240.113680	148.9
[M+HCOO]-	302.114621	171.9
[M+CH3COO]-	316.130271	167.0
[M+Na-2H]-	278.091086	162.9
[M]+	257.11587142	152.4
[M]-	257.11696858	152.4

Literature stripe

literature stripe

Patent stripe

patents stripe