CID 483886

2-(2-(2-furyl)-5-nitrophenyl)-5-(methylsulfonyl)-1,3,4-thiadiazole

Structural Information

Molecular Formula
C13H9N3O5S2
SMILES
CS(=O)(=O)C1=NN=C(S1)C2=C(C=CC(=C2)[N+](=O)[O-])C3=CC=CO3
InChI
InChI=1S/C13H9N3O5S2/c1-23(19,20)13-15-14-12(22-13)10-7-8(16(17)18)4-5-9(10)11-3-2-6-21-11/h2-7H,1H3
InChIKey
BPKOLIAJGFDXSZ-UHFFFAOYSA-N
Compound name
2-[2-(furan-2-yl)-5-nitrophenyl]-5-methylsulfonyl-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.99835 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.00563 177.6
[M+Na]+ 373.98757 188.2
[M-H]- 349.99107 187.9
[M+NH4]+ 369.03217 190.2
[M+K]+ 389.96151 180.5
[M+H-H2O]+ 333.99561 175.7
[M+HCOO]- 395.99655 193.5
[M+CH3COO]- 410.01220 198.3
[M+Na-2H]- 371.97302 182.0
[M]+ 350.99780 182.2
[M]- 350.99890 182.2
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.