CID 476285

2-(4-benzyl-1,1,3-trioxo-thieno[3,4-e][1,2,4]thiadiazin-2-yl)acetonitrile

Structural Information

Molecular Formula
C14H11N3O3S2
SMILES
C1=CC=C(C=C1)CN2C3=CSC=C3S(=O)(=O)N(C2=O)CC#N
InChI
InChI=1S/C14H11N3O3S2/c15-6-7-17-14(18)16(8-11-4-2-1-3-5-11)12-9-21-10-13(12)22(17,19)20/h1-5,9-10H,7-8H2
InChIKey
FJMNOAIXPRFARP-UHFFFAOYSA-N
Compound name
2-(4-benzyl-1,1,3-trioxothieno[3,4-e][1,2,4]thiadiazin-2-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

333.02417 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.03145 179.8
[M+Na]+ 356.01339 193.5
[M-H]- 332.01689 184.5
[M+NH4]+ 351.05799 195.1
[M+K]+ 371.98733 186.1
[M+H-H2O]+ 316.02143 167.3
[M+HCOO]- 378.02237 187.3
[M+CH3COO]- 392.03802 189.4
[M+Na-2H]- 353.99884 180.5
[M]+ 333.02362 178.9
[M]- 333.02472 178.9
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.