CID 612222

77517-13-6

Structural Information

Molecular Formula
C13H12N2O2S
SMILES
CC1=CC(=NC(=N1)SCC(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C13H12N2O2S/c1-9-7-11(10-5-3-2-4-6-10)15-13(14-9)18-8-12(16)17/h2-7H,8H2,1H3,(H,16,17)
InChIKey
PKESAJRXMWMCKZ-UHFFFAOYSA-N
Compound name
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

260.06195 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.06923 156.9
[M+Na]+ 283.05117 171.0
[M+NH4]+ 278.09577 164.5
[M+K]+ 299.02511 162.4
[M-H]- 259.05467 159.7
[M+Na-2H]- 281.03662 164.8
[M]+ 260.06140 160.2
[M]- 260.06250 160.2
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.