CID 93542

Fluthiacet-methyl

Structural Information

Molecular Formula
C15H15ClFN3O3S2
SMILES
COC(=O)CSC1=C(C=C(C(=C1)N=C2N3CCCCN3C(=O)S2)F)Cl
InChI
InChI=1S/C15H15ClFN3O3S2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h6-7H,2-5,8H2,1H3
InChIKey
ZCNQYNHDVRPZIH-UHFFFAOYSA-N
Compound name
methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1
References

12506
Patents

403.02274 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.03002 185.1
[M+Na]+ 426.01196 195.6
[M-H]- 402.01546 190.4
[M+NH4]+ 421.05656 198.9
[M+K]+ 441.98590 189.0
[M+H-H2O]+ 386.02000 178.0
[M+HCOO]- 448.02094 190.9
[M+CH3COO]- 462.03659 219.2
[M+Na-2H]- 423.99741 183.2
[M]+ 403.02219 191.4
[M]- 403.02329 191.4
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