CID 100235

89069-18-1

Structural Information

Molecular Formula
C11H10N2OS
SMILES
CSC1=NC=CC(=O)N1C2=CC=CC=C2
InChI
InChI=1S/C11H10N2OS/c1-15-11-12-8-7-10(14)13(11)9-5-3-2-4-6-9/h2-8H,1H3
InChIKey
IYSKEUCJRMYJIY-UHFFFAOYSA-N
Compound name
2-methylsulfanyl-3-phenylpyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.05139 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.058666 144.0
[M+Na]+ 241.040608 154.7
[M-H]- 217.044114 148.9
[M+NH4]+ 236.085213 160.7
[M+K]+ 257.014548 149.9
[M+H-H2O]+ 201.048650 136.1
[M+HCOO]- 263.049591 162.2
[M+CH3COO]- 277.065241 157.3
[M+Na-2H]- 239.026056 149.1
[M]+ 218.05084142 146.7
[M]- 218.05193858 146.7
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.