CID 16077689

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

Structural Information

Molecular Formula
C19H16BrClN4O3S
SMILES
CN1C2=C(C=N1)N(C(=O)N(S2(=O)=O)CC3=CC(=CC=C3)Cl)CC4=CC=CC=C4Br
InChI
InChI=1S/C19H16BrClN4O3S/c1-23-18-17(10-22-23)24(12-14-6-2-3-8-16(14)20)19(26)25(29(18,27)28)11-13-5-4-7-15(21)9-13/h2-10H,11-12H2,1H3
InChIKey
OGLULSAPLPQFSC-UHFFFAOYSA-N
Compound name
4-[(2-bromophenyl)methyl]-2-[(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

1
References

0
Patents

493.9815 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.98878 189.6
[M+Na]+ 516.97072 205.6
[M-H]- 492.97422 199.0
[M+NH4]+ 512.01532 202.6
[M+K]+ 532.94466 191.4
[M+H-H2O]+ 476.97876 188.5
[M+HCOO]- 538.97970 196.6
[M+CH3COO]- 552.99535 201.8
[M+Na-2H]- 514.95617 191.8
[M]+ 493.98095 214.7
[M]- 493.98205 214.7
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

No patent data available for this compound.