CID 471973

Qm96171

Structural Information

Molecular Formula
C13H12N2O3S2
SMILES
CN1C2=CSC=C2S(=O)(=O)N(C1=O)CC3=CC=CC=C3
InChI
InChI=1S/C13H12N2O3S2/c1-14-11-8-19-9-12(11)20(17,18)15(13(14)16)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3
InChIKey
CJPUZWBNOFWOCC-UHFFFAOYSA-N
Compound name
2-benzyl-4-methyl-1,1-dioxothieno[3,4-e][1,2,4]thiadiazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

308.02893 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.03621 164.1
[M+Na]+ 331.01815 176.0
[M-H]- 307.02165 169.6
[M+NH4]+ 326.06275 182.3
[M+K]+ 346.99209 170.5
[M+H-H2O]+ 291.02619 158.4
[M+HCOO]- 353.02713 175.0
[M+CH3COO]- 367.04278 176.1
[M+Na-2H]- 329.00360 165.8
[M]+ 308.02838 168.6
[M]- 308.02948 168.6
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.