CID 471978

Qm96521

Structural Information

Molecular Formula
C14H11N3O3S2
SMILES
C1=CC=C(C=C1)CN2C(=O)N(C3=CSC=C3S2(=O)=O)CC#N
InChI
InChI=1S/C14H11N3O3S2/c15-6-7-16-12-9-21-10-13(12)22(19,20)17(14(16)18)8-11-4-2-1-3-5-11/h1-5,9-10H,7-8H2
InChIKey
OXCBPKZYTDEQDL-UHFFFAOYSA-N
Compound name
2-(2-benzyl-1,1,3-trioxothieno[3,4-e][1,2,4]thiadiazin-4-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

31
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

patents stripe