CID 3068050

5h-benzo(g)-1,3,4-thiadiazolo(2,3-b)quinazolin-5-one, 2-ethyl-

Structural Information

Molecular Formula

C₁₅H₁₁N₃OS

SMILES

CCC1=NN2C(=O)C3=CC4=CC=CC=C4C=C3N=C2S1

InChI

InChI=1S/C15H11N3OS/c1-2-13-17-18-14(19)11-7-9-5-3-4-6-10(9)8-12(11)16-15(18)20-13/h3-8H,2H2,1H3

InChIKey

RIHBDEGQRWHDDI-UHFFFAOYSA-N

Compound name

14-ethyl-13-thia-11,15,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,14-heptaen-17-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 281.0623 Da
Monoisotopic Mass: 3.4
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]+	282.069576	160.8
[M+Na]+	304.051518	176.4
[M-H]-	280.055024	165.3
[M+NH4]+	299.096123	179.3
[M+K]+	320.025458	169.5
[M+H-H2O]+	264.059560	153.4
[M+HCOO]-	326.060501	178.1
[M+CH3COO]-	340.076151	174.3
[M+Na-2H]-	302.036966	168.2
[M]+	281.06175142	169.1
[M]-	281.06284858	169.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.