CID 3001444

189057-67-8

Structural Information

Molecular Formula

C₁₁H₁₀N₂O₂S

SMILES

C1=CC=C(C=C1)OCC2=CC(=O)NC(=S)N2

InChI

InChI=1S/C11H10N2O2S/c14-10-6-8(12-11(16)13-10)7-15-9-4-2-1-3-5-9/h1-6H,7H2,(H2,12,13,14,16)

InChIKey

GZLSTPJCIVNYST-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 234.0463 Da
Monoisotopic Mass: 1.1
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]+	235.05358	147.8
[M+Na]+	257.03552	157.6
[M-H]-	233.03902	149.9
[M+NH4]+	252.08012	162.2
[M+K]+	273.00946	150.9
[M+H-H2O]+	217.04356	140.4
[M+HCOO]-	279.04450	163.3
[M+CH3COO]-	293.06015	159.5
[M+Na-2H]-	255.02097	152.1
[M]+	234.04575	147.6
[M]-	234.04685	147.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.