CID 13280745

89069-35-2

Structural Information

Molecular Formula
C17H14N2OS
SMILES
CSC1=NC=CC(=O)N1C2=CC=CC=C2C3=CC=CC=C3
InChI
InChI=1S/C17H14N2OS/c1-21-17-18-12-11-16(20)19(17)15-10-6-5-9-14(15)13-7-3-2-4-8-13/h2-12H,1H3
InChIKey
NKWLRMQSIJTFMJ-UHFFFAOYSA-N
Compound name
2-methylsulfanyl-3-(2-phenylphenyl)pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.08267 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.08995 166.2
[M+Na]+ 317.07189 176.5
[M-H]- 293.07539 174.0
[M+NH4]+ 312.11649 179.4
[M+K]+ 333.04583 169.6
[M+H-H2O]+ 277.07993 156.6
[M+HCOO]- 339.08087 183.7
[M+CH3COO]- 353.09652 178.0
[M+Na-2H]- 315.05734 170.0
[M]+ 294.08212 168.6
[M]- 294.08322 168.6
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.