CID 472015

214916-29-7

Structural Information

Molecular Formula
C16H16N2O5S2
SMILES
CCOC(=O)CN1C2=CSC=C2S(=O)(=O)N(C1=O)CC3=CC=CC=C3
InChI
InChI=1S/C16H16N2O5S2/c1-2-23-15(19)9-17-13-10-24-11-14(13)25(21,22)18(16(17)20)8-12-6-4-3-5-7-12/h3-7,10-11H,2,8-9H2,1H3
InChIKey
KGYHIYUDRCLOFZ-UHFFFAOYSA-N
Compound name
ethyl 2-(2-benzyl-1,1,3-trioxothieno[3,4-e][1,2,4]thiadiazin-4-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

380.05005 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.05733 182.3
[M+Na]+ 403.03927 191.9
[M-H]- 379.04277 187.1
[M+NH4]+ 398.08387 197.0
[M+K]+ 419.01321 187.0
[M+H-H2O]+ 363.04731 176.2
[M+HCOO]- 425.04825 191.6
[M+CH3COO]- 439.06390 211.3
[M+Na-2H]- 401.02472 182.7
[M]+ 380.04950 189.1
[M]- 380.05060 189.1
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.