CID 16077691

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

Structural Information

Molecular Formula
C19H16ClFN4O3S
SMILES
CN1C2=C(C=N1)N(C(=O)N(S2(=O)=O)CC3=CC(=CC=C3)Cl)CC4=CC=CC=C4F
InChI
InChI=1S/C19H16ClFN4O3S/c1-23-18-17(10-22-23)24(12-14-6-2-3-8-16(14)21)19(26)25(29(18,27)28)11-13-5-4-7-15(20)9-13/h2-10H,11-12H2,1H3
InChIKey
ZNPVBCUQVPAKDU-UHFFFAOYSA-N
Compound name
2-[(3-chlorophenyl)methyl]-4-[(2-fluorophenyl)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

434.06155 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.06883 197.0
[M+Na]+ 457.05077 210.4
[M-H]- 433.05427 202.4
[M+NH4]+ 452.09537 207.8
[M+K]+ 473.02471 202.2
[M+H-H2O]+ 417.05881 186.7
[M+HCOO]- 479.05975 203.9
[M+CH3COO]- 493.07540 206.4
[M+Na-2H]- 455.03622 195.7
[M]+ 434.06100 202.6
[M]- 434.06210 202.6
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.