CID 719976

3-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)propanoic acid

Structural Information

Molecular Formula
C11H12N2O2S2
SMILES
CC1=C(SC2=C1C(=NC=N2)SCCC(=O)O)C
InChI
InChI=1S/C11H12N2O2S2/c1-6-7(2)17-11-9(6)10(12-5-13-11)16-4-3-8(14)15/h5H,3-4H2,1-2H3,(H,14,15)
InChIKey
LFKHJLLYVAMGMD-UHFFFAOYSA-N
Compound name
3-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

268.03403 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.04131 157.9
[M+Na]+ 291.02325 169.8
[M+NH4]+ 286.06785 165.8
[M+K]+ 306.99719 161.9
[M-H]- 267.02675 158.6
[M+Na-2H]- 289.00870 161.1
[M]+ 268.03348 160.7
[M]- 268.03458 160.7
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.