CID 16077694

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

Structural Information

Molecular Formula
C19H16Cl2N4O3S
SMILES
CN1C2=C(C=N1)N(C(=O)N(S2(=O)=O)CC3=CC(=CC=C3)Cl)CC4=CC(=CC=C4)Cl
InChI
InChI=1S/C19H16Cl2N4O3S/c1-23-18-17(10-22-23)24(11-13-4-2-6-15(20)8-13)19(26)25(29(18,27)28)12-14-5-3-7-16(21)9-14/h2-10H,11-12H2,1H3
InChIKey
VFQQCRYTKNCCCL-UHFFFAOYSA-N
Compound name
2,4-bis[(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

450.032 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.03928 198.8
[M+Na]+ 473.02122 212.1
[M-H]- 449.02472 204.8
[M+NH4]+ 468.06582 209.5
[M+K]+ 488.99516 204.1
[M+H-H2O]+ 433.02926 189.6
[M+HCOO]- 495.03020 201.7
[M+CH3COO]- 509.04585 208.0
[M+Na-2H]- 471.00667 197.4
[M]+ 450.03145 206.2
[M]- 450.03255 206.2
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.