CID 647613

690702-08-0

Structural Information

Molecular Formula

C₁₁H₁₃N₃O₂S

SMILES

CCC1=CC2=C(N=CN=C2S1)NCCC(=O)O

InChI

InChI=1S/C11H13N3O2S/c1-2-7-5-8-10(12-4-3-9(15)16)13-6-14-11(8)17-7/h5-6H,2-4H2,1H3,(H,15,16)(H,12,13,14)

InChIKey

FRKLHYPYUBUYJK-UHFFFAOYSA-N

Compound name

3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 0
Patents: 251.07285 Da
Monoisotopic Mass: 2.8
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]+	252.080126	153.1
[M+Na]+	274.062068	162.8
[M-H]-	250.065574	154.5
[M+NH4]+	269.106673	170.5
[M+K]+	290.036008	158.5
[M+H-H2O]+	234.070110	146.3
[M+HCOO]-	296.071051	170.5
[M+CH3COO]-	310.086701	192.3
[M+Na-2H]-	272.047516	156.5
[M]+	251.07230142	157.9
[M]-	251.07339858	157.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.