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 154.6
[M+Na]+ 291.02325 166.2
[M-H]- 267.02675 156.2
[M+NH4]+ 286.06785 172.3
[M+K]+ 306.99719 160.9
[M+H-H2O]+ 251.03129 149.2
[M+HCOO]- 313.03223 165.5
[M+CH3COO]- 327.04788 193.1
[M+Na-2H]- 289.00870 154.9
[M]+ 268.03348 161.5
[M]- 268.03458 161.5
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.