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

literature stripe

Patent stripe

patents stripe