CID 452814

126234-03-5

Structural Information

Molecular Formula

C₁₃H₁₅N₃O₂

SMILES

CC1CN2C3=C(CN1C(=O)C)C=CC=C3NC2=O

InChI

InChI=1S/C13H15N3O2/c1-8-6-16-12-10(7-15(8)9(2)17)4-3-5-11(12)14-13(16)18/h3-5,8H,6-7H2,1-2H3,(H,14,18)

InChIKey

IVWLQKHLPSTERO-UHFFFAOYSA-N

Compound name

10-acetyl-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 245.11642 Da
Monoisotopic Mass: 0.2
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]+	246.12370	154.4
[M+Na]+	268.10564	164.4
[M-H]-	244.10914	156.6
[M+NH4]+	263.15024	171.1
[M+K]+	284.07958	163.4
[M+H-H2O]+	228.11368	147.1
[M+HCOO]-	290.11462	170.8
[M+CH3COO]-	304.13027	166.0
[M+Na-2H]-	266.09109	158.5
[M]+	245.11587	153.6
[M]-	245.11697	153.6

Literature stripe

literature stripe

Patent stripe

patents stripe