CID 472027

214916-41-3

Structural Information

Molecular Formula
C15H13N3O3S2
SMILES
C1=CC=C(C=C1)CCN2C(=O)N(C3=CSC=C3S2(=O)=O)CC#N
InChI
InChI=1S/C15H13N3O3S2/c16-7-9-17-13-10-22-11-14(13)23(20,21)18(15(17)19)8-6-12-4-2-1-3-5-12/h1-5,10-11H,6,8-9H2
InChIKey
QSFUKSXWWUXESS-UHFFFAOYSA-N
Compound name
2-[1,1,3-trioxo-2-(2-phenylethyl)thieno[3,4-e][1,2,4]thiadiazin-4-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.03983 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.04711 183.2
[M+Na]+ 370.02905 196.5
[M-H]- 346.03255 187.7
[M+NH4]+ 365.07365 198.0
[M+K]+ 386.00299 188.9
[M+H-H2O]+ 330.03709 170.5
[M+HCOO]- 392.03803 190.4
[M+CH3COO]- 406.05368 192.4
[M+Na-2H]- 368.01450 183.6
[M]+ 347.03928 182.6
[M]- 347.04038 182.6
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.