CID 617958

Alpha-((4-methyl-2-pyrimidinyl)thio)benzeneacetic acid

Structural Information

Molecular Formula
C13H12N2O2S
SMILES
CC1=NC(=NC=C1)SC(C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C13H12N2O2S/c1-9-7-8-14-13(15-9)18-11(12(16)17)10-5-3-2-4-6-10/h2-8,11H,1H3,(H,16,17)
InChIKey
VUPJCTMSPPTLBN-UHFFFAOYSA-N
Compound name
2-(4-methylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
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 156.0
[M+Na]+ 283.05117 169.4
[M+NH4]+ 278.09577 163.5
[M+K]+ 299.02511 161.5
[M-H]- 259.05467 158.6
[M+Na-2H]- 281.03662 163.9
[M]+ 260.06140 159.1
[M]- 260.06250 159.1
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.

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No patent data available for this compound.