CID 9106535

877825-70-2

Structural Information

Molecular Formula
C16H14N2O3S
SMILES
CC1=CC=C(C=C1)C2=CSC3=C2C(=O)N(C=N3)CCC(=O)O
InChI
InChI=1S/C16H14N2O3S/c1-10-2-4-11(5-3-10)12-8-22-15-14(12)16(21)18(9-17-15)7-6-13(19)20/h2-5,8-9H,6-7H2,1H3,(H,19,20)
InChIKey
ZNIUIFMPYBUPGR-UHFFFAOYSA-N
Compound name
3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.0725 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.07978 170.7
[M+Na]+ 337.06172 185.3
[M+NH4]+ 332.10632 177.9
[M+K]+ 353.03566 178.3
[M-H]- 313.06522 173.3
[M+Na-2H]- 335.04717 177.1
[M]+ 314.07195 174.0
[M]- 314.07305 174.0
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.