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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	315.079776	170.1
[M+Na]+	337.061718	181.7
[M-H]-	313.065224	175.4
[M+NH4]+	332.106323	185.3
[M+K]+	353.035658	175.9
[M+H-H2O]+	297.069760	162.8
[M+HCOO]-	359.070701	186.8
[M+CH3COO]-	373.086351	182.1
[M+Na-2H]-	335.047166	171.5
[M]+	314.07195142	176.4
[M]-	314.07304858	176.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.