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 167.3
[M+Na]+ 347.04946 176.4
[M-H]- 323.05296 167.1
[M+NH4]+ 342.09406 182.5
[M+K]+ 363.02340 169.8
[M+H-H2O]+ 307.05750 162.2
[M+HCOO]- 369.05844 173.4
[M+CH3COO]- 383.07409 176.9
[M+Na-2H]- 345.03491 168.2
[M]+ 324.05969 170.7
[M]- 324.06079 170.7
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.