CID 471979

Qm96537

Structural Information

Molecular Formula
C15H12N2O3S2
SMILES
C#CCN1C2=CSC=C2S(=O)(=O)N(C1=O)CC3=CC=CC=C3
InChI
InChI=1S/C15H12N2O3S2/c1-2-8-16-13-10-21-11-14(13)22(19,20)17(15(16)18)9-12-6-4-3-5-7-12/h1,3-7,10-11H,8-9H2
InChIKey
YHQOUBBEBLSNPR-UHFFFAOYSA-N
Compound name
2-benzyl-1,1-dioxo-4-prop-2-ynylthieno[3,4-e][1,2,4]thiadiazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

332.02893 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.03621 180.6
[M+Na]+ 355.01815 194.6
[M-H]- 331.02165 184.3
[M+NH4]+ 350.06275 195.9
[M+K]+ 370.99209 186.3
[M+H-H2O]+ 315.02619 168.7
[M+HCOO]- 377.02713 185.9
[M+CH3COO]- 391.04278 189.9
[M+Na-2H]- 353.00360 179.9
[M]+ 332.02838 179.2
[M]- 332.02948 179.2
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.