CID 452813

126234-00-2

Structural Information

Molecular Formula

C₁₄H₁₅N₃O

SMILES

CC1CN2C3=C(CN1CC#C)C=CC=C3NC2=O

InChI

InChI=1S/C14H15N3O/c1-3-7-16-9-11-5-4-6-12-13(11)17(8-10(16)2)14(18)15-12/h1,4-6,10H,7-9H2,2H3,(H,15,18)

InChIKey

RFXLPDHABJNDBL-UHFFFAOYSA-N

Compound name

11-methyl-10-prop-2-ynyl-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: 0
Patents: 241.1215 Da
Monoisotopic Mass: 0.9
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]+	242.128776	154.6
[M+Na]+	264.110718	166.3
[M-H]-	240.114224	154.0
[M+NH4]+	259.155323	169.1
[M+K]+	280.084658	161.0
[M+H-H2O]+	224.118760	141.0
[M+HCOO]-	286.119701	165.9
[M+CH3COO]-	300.135351	164.0
[M+Na-2H]-	262.096166	157.7
[M]+	241.12095142	148.0
[M]-	241.12204858	148.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.