CID 41567

55749-30-9

Structural Information

Molecular Formula

C₈H₁₀N₂O₂S

SMILES

CC1=CC(=NC(=N1)SCC(=O)O)C

InChI

InChI=1S/C8H10N2O2S/c1-5-3-6(2)10-8(9-5)13-4-7(11)12/h3H,4H2,1-2H3,(H,11,12)

InChIKey

ZISGTWODACVVLQ-UHFFFAOYSA-N

Compound name

2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 16
Patents: 198.0463 Da
Monoisotopic Mass: 1.5
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]+	199.05358	142.1
[M+Na]+	221.03552	154.2
[M+NH4]+	216.08012	149.2
[M+K]+	237.00946	147.2
[M-H]-	197.03902	142.2
[M+Na-2H]-	219.02097	146.7
[M]+	198.04575	144.2
[M]-	198.04685	144.2

Literature stripe

literature stripe

Patent stripe

patents stripe