CID 3001453

Chembl33427

Structural Information

Molecular Formula
C13H14N2OS
SMILES
CC1=C(NC(=S)NC1=O)CCC2=CC=CC=C2
InChI
InChI=1S/C13H14N2OS/c1-9-11(14-13(17)15-12(9)16)8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H2,14,15,16,17)
InChIKey
CFHCZGUJLWPJGY-UHFFFAOYSA-N
Compound name
5-methyl-6-(2-phenylethyl)-2-sulfanylidene-1H-pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

246.08269 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.08997 153.1
[M+Na]+ 269.07191 163.1
[M-H]- 245.07541 155.2
[M+NH4]+ 264.11651 167.4
[M+K]+ 285.04585 155.4
[M+H-H2O]+ 229.07995 145.7
[M+HCOO]- 291.08089 167.7
[M+CH3COO]- 305.09654 164.4
[M+Na-2H]- 267.05736 155.5
[M]+ 246.08214 152.5
[M]- 246.08324 152.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.