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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	261.069226	156.1
[M+Na]+	283.051168	163.6
[M-H]-	259.054674	159.0
[M+NH4]+	278.095773	169.7
[M+K]+	299.025108	159.1
[M+H-H2O]+	243.059210	147.9
[M+HCOO]-	305.060151	170.3
[M+CH3COO]-	319.075801	191.6
[M+Na-2H]-	281.036616	158.5
[M]+	260.06140142	157.5
[M]-	260.06249858	157.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.