CID 91781

Pyrithiobac

Structural Information

Molecular Formula

C₁₃H₁₁ClN₂O₄S

SMILES

COC1=CC(=NC(=N1)SC2=C(C(=CC=C2)Cl)C(=O)O)OC

InChI

InChI=1S/C13H11ClN2O4S/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18/h3-6H,1-2H3,(H,17,18)

InChIKey

QEGVVEOAVNHRAA-UHFFFAOYSA-N

Compound name

2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 11
References: 20968
Patents: 326.01282 Da
Monoisotopic Mass: 3.4
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]+	327.02010	166.1
[M+Na]+	349.00204	176.4
[M-H]-	325.00554	169.9
[M+NH4]+	344.04664	178.5
[M+K]+	364.97598	171.4
[M+H-H2O]+	309.01008	158.7
[M+HCOO]-	371.01102	177.0
[M+CH3COO]-	385.02667	202.2
[M+Na-2H]-	346.98749	167.4
[M]+	326.01227	174.0
[M]-	326.01337	174.0

Literature stripe

literature stripe

Patent stripe

patents stripe