CID 483887

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

Structural Information

Molecular Formula
C14H11N3O5S2
SMILES
CCS(=O)(=O)C1=NN=C(S1)C2=C(C=CC(=C2)[N+](=O)[O-])C3=CC=CO3
InChI
InChI=1S/C14H11N3O5S2/c1-2-24(20,21)14-16-15-13(23-14)11-8-9(17(18)19)5-6-10(11)12-4-3-7-22-12/h3-8H,2H2,1H3
InChIKey
YJAFSUBGHQKSGO-UHFFFAOYSA-N
Compound name
2-ethylsulfonyl-5-[2-(furan-2-yl)-5-nitrophenyl]-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.014 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.02128 182.0
[M+Na]+ 388.00322 192.1
[M-H]- 364.00672 192.1
[M+NH4]+ 383.04782 194.0
[M+K]+ 403.97716 184.2
[M+H-H2O]+ 348.01126 179.8
[M+HCOO]- 410.01220 197.6
[M+CH3COO]- 424.02785 201.2
[M+Na-2H]- 385.98867 185.9
[M]+ 365.01345 186.8
[M]- 365.01455 186.8
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.