CID 483884

2-ethylsulfonyl-5-(3-nitrophenyl)-1,3,4-thiadiazole

Structural Information

Molecular Formula
C10H9N3O4S2
SMILES
CCS(=O)(=O)C1=NN=C(S1)C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C10H9N3O4S2/c1-2-19(16,17)10-12-11-9(18-10)7-4-3-5-8(6-7)13(14)15/h3-6H,2H2,1H3
InChIKey
YFGUSFXEHXHVHS-UHFFFAOYSA-N
Compound name
2-ethylsulfonyl-5-(3-nitrophenyl)-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.00345 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.01073 163.0
[M+Na]+ 321.99267 171.9
[M-H]- 297.99617 168.1
[M+NH4]+ 317.03727 177.0
[M+K]+ 337.96661 162.9
[M+H-H2O]+ 282.00071 160.4
[M+HCOO]- 344.00165 176.5
[M+CH3COO]- 358.01730 190.0
[M+Na-2H]- 319.97812 167.6
[M]+ 299.00290 164.4
[M]- 299.00400 164.4
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.