CID 91885409

Scr7

Structural Information

Molecular Formula

C₁₈H₁₄N₄OS

SMILES

C1=CC=C(C=C1)C=NC2=C(NC(=S)NC2=O)N=CC3=CC=CC=C3

InChI

InChI=1S/C18H14N4OS/c23-17-15(19-11-13-7-3-1-4-8-13)16(21-18(24)22-17)20-12-14-9-5-2-6-10-14/h1-12H,(H2,21,22,23,24)

InChIKey

NEEVCWPRIZJJRJ-UHFFFAOYSA-N

Compound name

5,6-bis(benzylideneamino)-2-sulfanylidene-1H-pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 345
Patents: 334.08884 Da
Monoisotopic Mass: 2.6
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]+	335.09612	175.7
[M+Na]+	357.07806	191.0
[M+NH4]+	352.12266	182.7
[M+K]+	373.05200	179.9
[M-H]-	333.08156	182.1
[M+Na-2H]-	355.06351	186.8
[M]+	334.08829	180.1
[M]-	334.08939	180.1

Literature stripe

literature stripe

Patent stripe

patents stripe