CID 3001448

Chembl34878

Structural Information

Molecular Formula
C12H12N2OS2
SMILES
CC1=C(NC(=S)NC1=O)CSC2=CC=CC=C2
InChI
InChI=1S/C12H12N2OS2/c1-8-10(13-12(16)14-11(8)15)7-17-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,13,14,15,16)
InChIKey
BBBOTDUKVFCOGX-UHFFFAOYSA-N
Compound name
5-methyl-6-(phenylsulfanylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

264.0391 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.04638 152.7
[M+Na]+ 287.02832 163.2
[M-H]- 263.03182 154.6
[M+NH4]+ 282.07292 166.6
[M+K]+ 303.00226 154.2
[M+H-H2O]+ 247.03636 146.0
[M+HCOO]- 309.03730 162.2
[M+CH3COO]- 323.05295 163.6
[M+Na-2H]- 285.01377 153.7
[M]+ 264.03855 152.6
[M]- 264.03965 152.6
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.