CID 4104803

58668-17-0

Structural Information

Molecular Formula

C₁₂H₁₀N₂O₂S

SMILES

C1=CC=C(C=C1)C2=CN=C(N=C2)SCC(=O)O

InChI

InChI=1S/C12H10N2O2S/c15-11(16)8-17-12-13-6-10(7-14-12)9-4-2-1-3-5-9/h1-7H,8H2,(H,15,16)

InChIKey

FMALJTPTAZDVPG-UHFFFAOYSA-N

Compound name

2-(5-phenylpyrimidin-2-yl)sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 246.0463 Da
Monoisotopic Mass: 2.3
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]+	247.053576	151.8
[M+Na]+	269.035518	160.1
[M-H]-	245.039024	154.8
[M+NH4]+	264.080123	166.0
[M+K]+	285.009458	155.2
[M+H-H2O]+	229.043560	143.7
[M+HCOO]-	291.044501	167.3
[M+CH3COO]-	305.060151	187.8
[M+Na-2H]-	267.020966	155.7
[M]+	246.04575142	153.4
[M]-	246.04684858	153.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe