CID 16077697

2-[[2-[(3-chlorophenyl)methyl]-7-methyl-1,1,3-trioxo-pyrazolo[4,3-e][1,2,4]thiadiazin-4-yl]methyl]benzonitrile

Structural Information

Molecular Formula
C20H16ClN5O3S
SMILES
CN1C2=C(C=N1)N(C(=O)N(S2(=O)=O)CC3=CC(=CC=C3)Cl)CC4=CC=CC=C4C#N
InChI
InChI=1S/C20H16ClN5O3S/c1-24-19-18(11-23-24)25(13-16-7-3-2-6-15(16)10-22)20(27)26(30(19,28)29)12-14-5-4-8-17(21)9-14/h2-9,11H,12-13H2,1H3
InChIKey
GNPHDCJFPMBFSK-UHFFFAOYSA-N
Compound name
2-[[2-[(3-chlorophenyl)methyl]-7-methyl-1,1,3-trioxopyrazolo[4,3-e][1,2,4]thiadiazin-4-yl]methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

441.06622 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.07350 203.0
[M+Na]+ 464.05544 217.4
[M-H]- 440.05894 207.2
[M+NH4]+ 459.10004 211.9
[M+K]+ 480.02938 207.5
[M+H-H2O]+ 424.06348 186.8
[M+HCOO]- 486.06442 207.7
[M+CH3COO]- 500.08007 210.4
[M+Na-2H]- 462.04089 201.4
[M]+ 441.06567 203.4
[M]- 441.06677 203.4
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.