CID 969868

626205-90-1

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₂S₂

SMILES

CC1=C(SC2=C1C(=NC(=N2)C)SCC(=O)O)C

InChI

InChI=1S/C11H12N2O2S2/c1-5-6(2)17-11-9(5)10(12-7(3)13-11)16-4-8(14)15/h4H2,1-3H3,(H,14,15)

InChIKey

KYUSHTZAQSEDIQ-UHFFFAOYSA-N

Compound name

2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 268.03403 Da
Monoisotopic Mass: 3.2
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]+	269.041306	154.4
[M+Na]+	291.023248	166.8
[M-H]-	267.026754	156.4
[M+NH4]+	286.067853	172.3
[M+K]+	306.997188	161.4
[M+H-H2O]+	251.031290	149.3
[M+HCOO]-	313.032231	165.2
[M+CH3COO]-	327.047881	194.3
[M+Na-2H]-	289.008696	154.0
[M]+	268.03348142	161.7
[M]-	268.03457858	161.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.