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
5
Annotation Hits

11
References

20231
Patents

326.01282 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.02010 170.2
[M+Na]+ 349.00204 184.7
[M+NH4]+ 344.04664 176.8
[M+K]+ 364.97598 176.7
[M-H]- 325.00554 172.1
[M+Na-2H]- 346.98749 176.7
[M]+ 326.01227 173.5
[M]- 326.01337 173.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe