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

literature stripe

Patent stripe

patents stripe