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]+ 219.05867 144.0
[M+Na]+ 241.04061 154.7
[M-H]- 217.04411 148.9
[M+NH4]+ 236.08521 160.7
[M+K]+ 257.01455 149.9
[M+H-H2O]+ 201.04865 136.1
[M+HCOO]- 263.04959 162.2
[M+CH3COO]- 277.06524 157.3
[M+Na-2H]- 239.02606 149.1
[M]+ 218.05084 146.7
[M]- 218.05194 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.