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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.08013 153.1
[M+Na]+ 274.06207 162.8
[M-H]- 250.06557 154.5
[M+NH4]+ 269.10667 170.5
[M+K]+ 290.03601 158.5
[M+H-H2O]+ 234.07011 146.3
[M+HCOO]- 296.07105 170.5
[M+CH3COO]- 310.08670 192.3
[M+Na-2H]- 272.04752 156.5
[M]+ 251.07230 157.9
[M]- 251.07340 157.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.