CID 463564

Dipyridodiazepinone deriv. 44

Structural Information

Molecular Formula

C₁₈H₁₆N₄OS

SMILES

CCN1C2=C(C=CC=N2)C(=O)N(C3=C1N=C(C=C3)C4=CC=CS4)C

InChI

InChI=1S/C18H16N4OS/c1-3-22-16-12(6-4-10-19-16)18(23)21(2)14-9-8-13(20-17(14)22)15-7-5-11-24-15/h4-11H,3H2,1-2H3

InChIKey

YFEJBNCFMFTPFP-UHFFFAOYSA-N

Compound name

2-ethyl-9-methyl-5-thiophen-2-yl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 336.1045 Da
Monoisotopic Mass: 3.0
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]+	337.111776	181.7
[M+Na]+	359.093718	192.5
[M-H]-	335.097224	187.2
[M+NH4]+	354.138323	194.3
[M+K]+	375.067658	189.6
[M+H-H2O]+	319.101760	172.2
[M+HCOO]-	381.102701	193.7
[M+CH3COO]-	395.118351	191.7
[M+Na-2H]-	357.079166	182.4
[M]+	336.10395142	182.9
[M]-	336.10504858	182.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.