CID 4962175

2-[({4-oxo-5-phenyl-3h,4h-thieno[2,3-d]pyrimidin-2-yl}methyl)sulfanyl]propanoic acid

Structural Information

Molecular Formula
C16H14N2O3S2
SMILES
CC(C(=O)O)SCC1=NC2=C(C(=CS2)C3=CC=CC=C3)C(=O)N1
InChI
InChI=1S/C16H14N2O3S2/c1-9(16(20)21)22-8-12-17-14(19)13-11(7-23-15(13)18-12)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H,20,21)(H,17,18,19)
InChIKey
BOSLYFPDZHNTDX-UHFFFAOYSA-N
Compound name
2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.0446 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.05188 174.6
[M+Na]+ 369.03382 184.6
[M-H]- 345.03732 177.7
[M+NH4]+ 364.07842 187.7
[M+K]+ 385.00776 177.4
[M+H-H2O]+ 329.04186 168.5
[M+HCOO]- 391.04280 183.5
[M+CH3COO]- 405.05845 184.6
[M+Na-2H]- 367.01927 174.3
[M]+ 346.04405 179.2
[M]- 346.04515 179.2
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.