CID 98782

46118-95-0

Structural Information

Molecular Formula

C₇H₈N₂O₂S

SMILES

CC1=NC(=NC=C1)SCC(=O)O

InChI

InChI=1S/C7H8N2O2S/c1-5-2-3-8-7(9-5)12-4-6(10)11/h2-3H,4H2,1H3,(H,10,11)

InChIKey

CGMJQRAIQBSTCC-UHFFFAOYSA-N

Compound name

2-(4-methylpyrimidin-2-yl)sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 54
Patents: 184.03065 Da
Monoisotopic Mass: 1.0
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]+	185.03793	137.4
[M+Na]+	207.01987	149.3
[M+NH4]+	202.06447	144.7
[M+K]+	222.99381	142.3
[M-H]-	183.02337	137.4
[M+Na-2H]-	205.00532	142.5
[M]+	184.03010	139.4
[M]-	184.03120	139.4

Literature stripe

literature stripe

Patent stripe

patents stripe