CID 2739519

Chembl562004

Structural Information

Molecular Formula

C₁₂H₁₂N₄O₄S

SMILES

C1CSC2=NC=C(C(=O)N21)C3=NOC(=N3)CCCC(=O)O

InChI

InChI=1S/C12H12N4O4S/c17-9(18)3-1-2-8-14-10(15-20-8)7-6-13-12-16(11(7)19)4-5-21-12/h6H,1-5H2,(H,17,18)

InChIKey

IGDNZDPCHBJZSV-UHFFFAOYSA-N

Compound name

4-[3-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)-1,2,4-oxadiazol-5-yl]butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 1
Patents: 308.05792 Da
Monoisotopic Mass: 0.2
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]+	309.065196	166.3
[M+Na]+	331.047138	176.8
[M-H]-	307.050644	169.5
[M+NH4]+	326.091743	179.2
[M+K]+	347.021078	174.2
[M+H-H2O]+	291.055180	159.3
[M+HCOO]-	353.056121	179.3
[M+CH3COO]-	367.071771	177.5
[M+Na-2H]-	329.032586	165.8
[M]+	308.05737142	171.9
[M]-	308.05846858	171.9

Literature stripe

literature stripe

Patent stripe

patents stripe