CID 3059947

77517-15-8

Structural Information

Molecular Formula
C19H16N2O2S
SMILES
CC1=CC(=NC(=N1)SC(C2=CC=CC=C2)C(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C19H16N2O2S/c1-13-12-16(14-8-4-2-5-9-14)21-19(20-13)24-17(18(22)23)15-10-6-3-7-11-15/h2-12,17H,1H3,(H,22,23)
InChIKey
UFEIWPLHGOHKFM-UHFFFAOYSA-N
Compound name
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

336.09326 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.10054 176.0
[M+Na]+ 359.08248 191.5
[M+NH4]+ 354.12708 183.7
[M+K]+ 375.05642 182.0
[M-H]- 335.08598 181.4
[M+Na-2H]- 357.06793 186.5
[M]+ 336.09271 180.4
[M]- 336.09381 180.4
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

No patent data available for this compound.