CID 11717473

4-[(2,4-dichlorophenyl)methyl]-7-methyl-1,1-dioxo-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one

Structural Information

Molecular Formula
C12H10Cl2N4O3S
SMILES
CN1C2=C(C=N1)N(C(=O)NS2(=O)=O)CC3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C12H10Cl2N4O3S/c1-17-11-10(5-15-17)18(12(19)16-22(11,20)21)6-7-2-3-8(13)4-9(7)14/h2-5H,6H2,1H3,(H,16,19)
InChIKey
FQGQBGYYHKWPGH-UHFFFAOYSA-N
Compound name
4-[(2,4-dichlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,3-e][1,2,4]thiadiazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.98508 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.99236 172.1
[M+Na]+ 382.97430 185.9
[M-H]- 358.97780 174.1
[M+NH4]+ 378.01890 186.1
[M+K]+ 398.94824 178.8
[M+H-H2O]+ 342.98234 165.9
[M+HCOO]- 404.98328 174.6
[M+CH3COO]- 418.99893 182.6
[M+Na-2H]- 380.95975 172.4
[M]+ 359.98453 177.3
[M]- 359.98563 177.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.