CID 454566

1-methyl-6-(phenylthio)thymine

Structural Information

Molecular Formula
C12H12N2O2S
SMILES
CC1=C(N(C(=O)NC1=O)C)SC2=CC=CC=C2
InChI
InChI=1S/C12H12N2O2S/c1-8-10(15)13-12(16)14(2)11(8)17-9-6-4-3-5-7-9/h3-7H,1-2H3,(H,13,15,16)
InChIKey
HEAFEFDUVJFUPX-UHFFFAOYSA-N
Compound name
1,5-dimethyl-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

10
Patents

248.06195 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.06923 151.9
[M+Na]+ 271.05117 163.4
[M-H]- 247.05467 155.9
[M+NH4]+ 266.09577 167.0
[M+K]+ 287.02511 157.4
[M+H-H2O]+ 231.05921 144.3
[M+HCOO]- 293.06015 168.4
[M+CH3COO]- 307.07580 189.8
[M+Na-2H]- 269.03662 154.5
[M]+ 248.06140 154.6
[M]- 248.06250 154.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.