CID 7131024

870692-87-8

Structural Information

Molecular Formula

C₁₅H₁₂N₂O₄S

SMILES

COC1=CC=C(C=C1)C2=CC3=C(S2)C(=O)N(C=N3)CC(=O)O

InChI

InChI=1S/C15H12N2O4S/c1-21-10-4-2-9(3-5-10)12-6-11-14(22-12)15(20)17(8-16-11)7-13(18)19/h2-6,8H,7H2,1H3,(H,18,19)

InChIKey

CVEMZYIRIIYTNZ-UHFFFAOYSA-N

Compound name

2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 316.0518 Da
Monoisotopic Mass: 2.1
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]+	317.059076	168.7
[M+Na]+	339.041018	180.4
[M-H]-	315.044524	174.2
[M+NH4]+	334.085623	183.6
[M+K]+	355.014958	175.5
[M+H-H2O]+	299.049060	161.4
[M+HCOO]-	361.050001	185.9
[M+CH3COO]-	375.065651	201.2
[M+Na-2H]-	337.026466	170.8
[M]+	316.05125142	176.1
[M]-	316.05234858	176.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.