CID 2414076

736948-76-8

Structural Information

Molecular Formula
C15H12N2O3S2
SMILES
C1=CC=C(C=C1)C2=CSC3=C2C(=O)NC(=N3)CSCC(=O)O
InChI
InChI=1S/C15H12N2O3S2/c18-12(19)8-21-7-11-16-14(20)13-10(6-22-15(13)17-11)9-4-2-1-3-5-9/h1-6H,7-8H2,(H,18,19)(H,16,17,20)
InChIKey
TZHJEYKMHGLAGJ-UHFFFAOYSA-N
Compound name
2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

332.02893 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.03621 170.3
[M+Na]+ 355.01815 181.3
[M-H]- 331.02165 173.6
[M+NH4]+ 350.06275 184.2
[M+K]+ 370.99209 173.7
[M+H-H2O]+ 315.02619 164.3
[M+HCOO]- 377.02713 180.7
[M+CH3COO]- 391.04278 181.0
[M+Na-2H]- 353.00360 171.4
[M]+ 332.02838 175.2
[M]- 332.02948 175.2
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.