CID 2746014

Maybridge3_007344

Structural Information

Molecular Formula

C₁₀H₈N₂O₂S₂

SMILES

CCOC(=O)C1=CC2=C(S1)N3C=CSC3=N2

InChI

InChI=1S/C10H8N2O2S2/c1-2-14-9(13)7-5-6-8(16-7)12-3-4-15-10(12)11-6/h3-5H,2H2,1H3

InChIKey

YMNUIDSWHQGQRC-UHFFFAOYSA-N

Compound name

ethyl 3,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),4,7,10-tetraene-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 252.00272 Da
Monoisotopic Mass: 3.9
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]+	253.009996	154.1
[M+Na]+	274.991938	169.2
[M-H]-	250.995444	160.0
[M+NH4]+	270.036543	178.2
[M+K]+	290.965878	166.6
[M+H-H2O]+	234.999980	151.1
[M+HCOO]-	297.000921	170.6
[M+CH3COO]-	311.016571	169.1
[M+Na-2H]-	272.977386	154.3
[M]+	252.00217142	165.3
[M]-	252.00326858	165.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.