CID 3002076

1,3,4-thiadiazole, 2-[[(2,5-dimethylphenyl)methyl]sulfonyl]-5-(5-nitro-2-furanyl)-

Structural Information

Molecular Formula
C15H13N3O5S2
SMILES
CC1=CC(=C(C=C1)C)CS(=O)(=O)C2=NN=C(S2)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C15H13N3O5S2/c1-9-3-4-10(2)11(7-9)8-25(21,22)15-17-16-14(24-15)12-5-6-13(23-12)18(19)20/h3-7H,8H2,1-2H3
InChIKey
JTOASSQCFQPSRK-UHFFFAOYSA-N
Compound name
2-[(2,5-dimethylphenyl)methylsulfonyl]-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

379.02966 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.03694 186.4
[M+Na]+ 402.01888 196.7
[M-H]- 378.02238 196.7
[M+NH4]+ 397.06348 198.1
[M+K]+ 417.99282 188.6
[M+H-H2O]+ 362.02692 184.3
[M+HCOO]- 424.02786 201.5
[M+CH3COO]- 438.04351 205.2
[M+Na-2H]- 400.00433 189.4
[M]+ 379.02911 191.9
[M]- 379.03021 191.9
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.