CID 2512650

790271-09-9

Structural Information

Molecular Formula
C14H16N2O3S2
SMILES
C1CCC2=C(C1)C3=C(S2)N=C(NC3=O)CSCCC(=O)O
InChI
InChI=1S/C14H16N2O3S2/c17-11(18)5-6-20-7-10-15-13(19)12-8-3-1-2-4-9(8)21-14(12)16-10/h1-7H2,(H,17,18)(H,15,16,19)
InChIKey
XOKAFVKUROCSIP-UHFFFAOYSA-N
Compound name
3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.06024 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.06752 168.9
[M+Na]+ 347.04946 179.3
[M+NH4]+ 342.09406 176.2
[M+K]+ 363.02340 171.5
[M-H]- 323.05296 168.9
[M+Na-2H]- 345.03491 170.5
[M]+ 324.05969 171.1
[M]- 324.06079 171.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.