CID 11537172

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

Structural Information

Molecular Formula
C12H11ClN4O3S
SMILES
CN1C2=C(C=N1)N(C(=O)NS2(=O)=O)CC3=CC(=CC=C3)Cl
InChI
InChI=1S/C12H11ClN4O3S/c1-16-11-10(6-14-16)17(12(18)15-21(11,19)20)7-8-3-2-4-9(13)5-8/h2-6H,7H2,1H3,(H,15,18)
InChIKey
HFUZUEACOIFKIQ-UHFFFAOYSA-N
Compound name
4-[(3-chlorophenyl)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

326.02405 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.03133 168.0
[M+Na]+ 349.01327 181.1
[M-H]- 325.01677 170.3
[M+NH4]+ 344.05787 182.8
[M+K]+ 364.98721 174.5
[M+H-H2O]+ 309.02131 161.1
[M+HCOO]- 371.02225 175.6
[M+CH3COO]- 385.03790 179.0
[M+Na-2H]- 346.99872 169.5
[M]+ 326.02350 172.1
[M]- 326.02460 172.1
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.