CID 12853557

R1bkg0nnan

Structural Information

Molecular Formula

C₉H₁₄N₂O₂S

SMILES

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

InChI

InChI=1S/C9H14N2O2S/c1-6-4-9(2,3)11-8(10-6)14-5-7(12)13/h4H,5H2,1-3H3,(H,10,11)(H,12,13)

InChIKey

RUELTBJTECAOBD-UHFFFAOYSA-N

Compound name

2-[(4,4,6-trimethyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 214.0776 Da
Monoisotopic Mass: 1.1
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]+	215.084876	145.0
[M+Na]+	237.066818	153.3
[M-H]-	213.070324	143.6
[M+NH4]+	232.111423	162.6
[M+K]+	253.040758	149.8
[M+H-H2O]+	197.074860	139.6
[M+HCOO]-	259.075801	156.9
[M+CH3COO]-	273.091451	180.9
[M+Na-2H]-	235.052266	147.1
[M]+	214.07705142	145.6
[M]-	214.07814858	145.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.