CID 472028

214916-42-4

Structural Information

Molecular Formula
C20H18N2O3S2
SMILES
C1=CC=C(C=C1)CCN2C(=O)N(C3=CSC=C3S2(=O)=O)CC4=CC=CC=C4
InChI
InChI=1S/C20H18N2O3S2/c23-20-21(13-17-9-5-2-6-10-17)18-14-26-15-19(18)27(24,25)22(20)12-11-16-7-3-1-4-8-16/h1-10,14-15H,11-13H2
InChIKey
JJDRKGUKWRTTPN-UHFFFAOYSA-N
Compound name
4-benzyl-1,1-dioxo-2-(2-phenylethyl)thieno[3,4-e][1,2,4]thiadiazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

398.0759 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.08318 190.3
[M+Na]+ 421.06512 200.7
[M-H]- 397.06862 198.2
[M+NH4]+ 416.10972 204.3
[M+K]+ 437.03906 193.3
[M+H-H2O]+ 381.07316 182.5
[M+HCOO]- 443.07410 200.5
[M+CH3COO]- 457.08975 200.2
[M+Na-2H]- 419.05057 191.0
[M]+ 398.07535 194.4
[M]- 398.07645 194.4
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.