CID 1488634

189057-68-9

Structural Information

Molecular Formula

C₁₁H₁₀N₂OS₂

SMILES

C1=CC=C(C=C1)SCC2=CC(=O)NC(=S)N2

InChI

InChI=1S/C11H10N2OS2/c14-10-6-8(12-11(15)13-10)7-16-9-4-2-1-3-5-9/h1-6H,7H2,(H2,12,13,14,15)

InChIKey

VNTBGGWDZYETPH-UHFFFAOYSA-N

Compound name

6-(phenylsulfanylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 2
Patents: 250.02345 Da
Monoisotopic Mass: 1.6
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]+	251.030726	148.6
[M+Na]+	273.012668	158.7
[M-H]-	249.016174	150.2
[M+NH4]+	268.057273	162.7
[M+K]+	288.986608	149.9
[M+H-H2O]+	233.020710	141.9
[M+HCOO]-	295.021651	158.4
[M+CH3COO]-	309.037301	159.5
[M+Na-2H]-	270.998116	150.7
[M]+	250.02290142	147.7
[M]-	250.02399858	147.7

Literature stripe

literature stripe

Patent stripe

patents stripe