CID 3001447

Chembl32275

Structural Information

Molecular Formula
C12H12N2O2S
SMILES
CC1=C(NC(=S)NC1=O)COC2=CC=CC=C2
InChI
InChI=1S/C12H12N2O2S/c1-8-10(13-12(17)14-11(8)15)7-16-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,13,14,15,17)
InChIKey
WHQBLZQTSOLKGF-UHFFFAOYSA-N
Compound name
5-methyl-6-(phenoxymethyl)-2-sulfanylidene-1H-pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

248.06195 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.06923 152.3
[M+Na]+ 271.05117 162.5
[M-H]- 247.05467 154.5
[M+NH4]+ 266.09577 166.4
[M+K]+ 287.02511 155.6
[M+H-H2O]+ 231.05921 144.9
[M+HCOO]- 293.06015 167.4
[M+CH3COO]- 307.07580 186.2
[M+Na-2H]- 269.03662 155.3
[M]+ 248.06140 152.8
[M]- 248.06250 152.8
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.