CID 11581506

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

Structural Information

Molecular Formula
C12H11BrN4O3S
SMILES
CN1C2=C(C=N1)N(C(=O)NS2(=O)=O)CC3=CC=CC=C3Br
InChI
InChI=1S/C12H11BrN4O3S/c1-16-11-10(6-14-16)17(12(18)15-21(11,19)20)7-8-4-2-3-5-9(8)13/h2-6H,7H2,1H3,(H,15,18)
InChIKey
MEOVTISCYIDPQE-UHFFFAOYSA-N
Compound name
4-[(2-bromophenyl)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

369.9735 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.98078 159.8
[M+Na]+ 392.96272 175.3
[M-H]- 368.96622 165.1
[M+NH4]+ 388.00732 176.2
[M+K]+ 408.93666 162.3
[M+H-H2O]+ 352.97076 160.1
[M+HCOO]- 414.97170 170.9
[M+CH3COO]- 428.98735 173.3
[M+Na-2H]- 390.94817 164.4
[M]+ 369.97295 181.2
[M]- 369.97405 181.2
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.