CID 489661

Ethyl [5-(1-methyl-5-nitro-4,5-dihydroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfonylformate

Structural Information

Molecular Formula
C9H11N5O6S2
SMILES
CCOC(=O)S(=O)(=O)C1=NN=C(S1)C2=NCC(N2C)[N+](=O)[O-]
InChI
InChI=1S/C9H11N5O6S2/c1-3-20-9(15)22(18,19)8-12-11-7(21-8)6-10-4-5(13(6)2)14(16)17/h5H,3-4H2,1-2H3
InChIKey
FFVLKZKQEREMES-UHFFFAOYSA-N
Compound name
ethyl [5-(1-methyl-5-nitro-4,5-dihydroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfonylformate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

349.01508 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.02236 175.0
[M+Na]+ 372.00430 183.2
[M-H]- 348.00780 178.4
[M+NH4]+ 367.04890 186.2
[M+K]+ 387.97824 176.6
[M+H-H2O]+ 332.01234 173.0
[M+HCOO]- 394.01328 185.4
[M+CH3COO]- 408.02893 197.1
[M+Na-2H]- 369.98975 176.9
[M]+ 349.01453 177.8
[M]- 349.01563 177.8
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.