CID 49768274

155854-42-5

Structural Information

Molecular Formula
C12H12N2O2S
SMILES
CC1=CC(=CC(=C1)SC2=CC(=O)NC(=O)N2)C
InChI
InChI=1S/C12H12N2O2S/c1-7-3-8(2)5-9(4-7)17-11-6-10(15)13-12(16)14-11/h3-6H,1-2H3,(H2,13,14,15,16)
InChIKey
XKXJHDQZNORIEY-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenyl)sulfanyl-1H-pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

248.06195 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.06923 152.3
[M+Na]+ 271.05117 163.4
[M-H]- 247.05467 155.0
[M+NH4]+ 266.09577 166.8
[M+K]+ 287.02511 156.5
[M+H-H2O]+ 231.05921 145.1
[M+HCOO]- 293.06015 167.4
[M+CH3COO]- 307.07580 187.4
[M+Na-2H]- 269.03662 154.6
[M]+ 248.06140 153.2
[M]- 248.06250 153.2
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.