CID 497028

2-ethylsulfinyl-5-(1-methyl-5-nitro-imidazol-2-yl)-1,3,4-thiadiazole

Structural Information

Molecular Formula
C8H9N5O3S2
SMILES
CCS(=O)C1=NN=C(S1)C2=NC=C(N2C)[N+](=O)[O-]
InChI
InChI=1S/C8H9N5O3S2/c1-3-18(16)8-11-10-7(17-8)6-9-4-5(12(6)2)13(14)15/h4H,3H2,1-2H3
InChIKey
HISCVQFPBQTPPB-UHFFFAOYSA-N
Compound name
2-ethylsulfinyl-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

287.01468 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.02196 157.1
[M+Na]+ 310.00390 168.4
[M-H]- 286.00740 161.3
[M+NH4]+ 305.04850 171.5
[M+K]+ 325.97784 160.6
[M+H-H2O]+ 270.01194 154.6
[M+HCOO]- 332.01288 171.2
[M+CH3COO]- 346.02853 190.4
[M+Na-2H]- 307.98935 158.1
[M]+ 287.01413 160.7
[M]- 287.01523 160.7
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.