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]+ 269.041306 154.6
[M+Na]+ 291.023248 166.2
[M-H]- 267.026754 156.2
[M+NH4]+ 286.067853 172.3
[M+K]+ 306.997188 160.9
[M+H-H2O]+ 251.031290 149.2
[M+HCOO]- 313.032231 165.5
[M+CH3COO]- 327.047881 193.1
[M+Na-2H]- 289.008696 154.9
[M]+ 268.03348142 161.5
[M]- 268.03457858 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.