CID 476286

4-benzoyl-2-benzyl-1,1-dioxo-thieno[3,4-e][1,2,4]thiadiazin-3-one

Structural Information

Molecular Formula
C19H14N2O4S2
SMILES
C1=CC=C(C=C1)CN2C(=O)N(C3=CSC=C3S2(=O)=O)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C19H14N2O4S2/c22-18(15-9-5-2-6-10-15)21-16-12-26-13-17(16)27(24,25)20(19(21)23)11-14-7-3-1-4-8-14/h1-10,12-13H,11H2
InChIKey
NWIJTXBMBPGBSJ-UHFFFAOYSA-N
Compound name
4-benzoyl-2-benzyl-1,1-dioxothieno[3,4-e][1,2,4]thiadiazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

398.0395 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.04678 189.5
[M+Na]+ 421.02872 199.8
[M-H]- 397.03222 197.6
[M+NH4]+ 416.07332 203.1
[M+K]+ 437.00266 193.3
[M+H-H2O]+ 381.03676 182.2
[M+HCOO]- 443.03770 199.2
[M+CH3COO]- 457.05335 199.4
[M+Na-2H]- 419.01417 190.2
[M]+ 398.03895 193.4
[M]- 398.04005 193.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.