CID 16077688

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

Structural Information

Molecular Formula
C19H17ClN4O3S
SMILES
CN1C2=C(C=N1)N(C(=O)N(S2(=O)=O)CC3=CC(=CC=C3)Cl)CC4=CC=CC=C4
InChI
InChI=1S/C19H17ClN4O3S/c1-22-18-17(11-21-22)23(12-14-6-3-2-4-7-14)19(25)24(28(18,26)27)13-15-8-5-9-16(20)10-15/h2-11H,12-13H2,1H3
InChIKey
FAJKHKSWDRBTEN-UHFFFAOYSA-N
Compound name
4-benzyl-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

416.07098 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.07826 194.6
[M+Na]+ 439.06020 207.2
[M-H]- 415.06370 201.0
[M+NH4]+ 434.10480 205.9
[M+K]+ 455.03414 199.5
[M+H-H2O]+ 399.06824 184.9
[M+HCOO]- 461.06918 202.6
[M+CH3COO]- 475.08483 204.3
[M+Na-2H]- 437.04565 194.5
[M]+ 416.07043 200.6
[M]- 416.07153 200.6
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.