CID 11500261

4-benzyl-7-methyl-1,1-dioxo-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one

Structural Information

Molecular Formula
C12H12N4O3S
SMILES
CN1C2=C(C=N1)N(C(=O)NS2(=O)=O)CC3=CC=CC=C3
InChI
InChI=1S/C12H12N4O3S/c1-15-11-10(7-13-15)16(12(17)14-20(11,18)19)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,14,17)
InChIKey
PPCIOSDYEYSOKE-UHFFFAOYSA-N
Compound name
4-benzyl-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

292.06302 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.07030 163.2
[M+Na]+ 315.05224 175.2
[M-H]- 291.05574 165.3
[M+NH4]+ 310.09684 178.3
[M+K]+ 331.02618 169.6
[M+H-H2O]+ 275.06028 155.6
[M+HCOO]- 337.06122 175.5
[M+CH3COO]- 351.07687 174.3
[M+Na-2H]- 313.03769 165.8
[M]+ 292.06247 165.2
[M]- 292.06357 165.2
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.