CID 3070918

87125-95-9

Structural Information

Molecular Formula
C14H14N2O2S
SMILES
CC1=CC(=NC(=N1)SC(C2=CC=CC=C2)C(=O)O)C
InChI
InChI=1S/C14H14N2O2S/c1-9-8-10(2)16-14(15-9)19-12(13(17)18)11-6-4-3-5-7-11/h3-8,12H,1-2H3,(H,17,18)
InChIKey
PGTNEQSEGPLBKE-UHFFFAOYSA-N
Compound name
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

274.0776 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.084876 160.4
[M+Na]+ 297.066818 168.3
[M-H]- 273.070324 163.4
[M+NH4]+ 292.111423 173.6
[M+K]+ 313.040758 163.5
[M+H-H2O]+ 257.074860 152.2
[M+HCOO]- 319.075801 174.1
[M+CH3COO]- 333.091451 195.8
[M+Na-2H]- 295.052266 161.6
[M]+ 274.07705142 162.5
[M]- 274.07814858 162.5
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.