CID 79296584

1437432-91-1

Structural Information

Molecular Formula

C₉H₁₁N₃O

SMILES

CN1CCC(=O)NC2=C1C=CN=C2

InChI

InChI=1S/C9H11N3O/c1-12-5-3-9(13)11-7-6-10-4-2-8(7)12/h2,4,6H,3,5H2,1H3,(H,11,13)

InChIKey

SUESKKPTBIXDSA-UHFFFAOYSA-N

Compound name

1-methyl-3,5-dihydro-2H-pyrido[3,4-b][1,4]diazepin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 177.09021 Da
Monoisotopic Mass: -0.1
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]+	178.097486	135.2
[M+Na]+	200.079428	142.6
[M-H]-	176.082934	135.7
[M+NH4]+	195.124033	150.8
[M+K]+	216.053368	143.2
[M+H-H2O]+	160.087470	127.1
[M+HCOO]-	222.088411	151.3
[M+CH3COO]-	236.104061	146.6
[M+Na-2H]-	198.064876	142.4
[M]+	177.08966142	129.4
[M]-	177.09075858	129.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.