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

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	156.2
[M+Na]+	283.051168	164.9
[M-H]-	259.054674	159.4
[M+NH4]+	278.095773	170.2
[M+K]+	299.025108	159.9
[M+H-H2O]+	243.059210	148.1
[M+HCOO]-	305.060151	171.4
[M+CH3COO]-	319.075801	191.9
[M+Na-2H]-	281.036616	158.9
[M]+	260.06140142	158.6
[M]-	260.06249858	158.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.