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 177.0
[M+Na]+ 359.08248 184.0
[M-H]- 335.08598 182.8
[M+NH4]+ 354.12708 187.1
[M+K]+ 375.05642 177.6
[M+H-H2O]+ 319.09052 167.3
[M+HCOO]- 381.09146 190.5
[M+CH3COO]- 395.10711 186.5
[M+Na-2H]- 357.06793 178.5
[M]+ 336.09271 178.2
[M]- 336.09381 178.2
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.