CID 1110864

Maybridge4_000416

Structural Information

Molecular Formula

C₂₆H₂₀N₄O₂S₂

SMILES

C1=CC=C(C=C1)CN=C(C2=CC=CO2)N3C(=S)N=C(N(C3=S)CC4=CC=CC=C4)C5=CC=CO5

InChI

InChI=1S/C26H20N4O2S2/c33-25-28-24(22-14-8-16-32-22)29(18-20-11-5-2-6-12-20)26(34)30(25)23(21-13-7-15-31-21)27-17-19-9-3-1-4-10-19/h1-16H,17-18H2

InChIKey

OWGBJISPDZNHMF-UHFFFAOYSA-N

Compound name

1-benzyl-3-[N-benzyl-C-(furan-2-yl)carbonimidoyl]-6-(furan-2-yl)-1,3,5-triazine-2,4-dithione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 0
Patents: 484.10278 Da
Monoisotopic Mass: 5.8
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]+	485.110056	216.1
[M+Na]+	507.091998	228.6
[M-H]-	483.095504	232.4
[M+NH4]+	502.136603	222.3
[M+K]+	523.065938	221.6
[M+H-H2O]+	467.100040	207.8
[M+HCOO]-	529.100981	231.2
[M+CH3COO]-	543.116631	226.2
[M+Na-2H]-	505.077446	213.4
[M]+	484.10223142	223.0
[M]-	484.10332858	223.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.