CID 483879

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

Structural Information

Molecular Formula
C14H11N3O4S2
SMILES
CCS(=O)C1=NN=C(S1)C2=C(C=CC(=C2)[N+](=O)[O-])C3=CC=CO3
InChI
InChI=1S/C14H11N3O4S2/c1-2-23(20)14-16-15-13(22-14)11-8-9(17(18)19)5-6-10(11)12-4-3-7-21-12/h3-8H,2H2,1H3
InChIKey
ONVGKFOGKDKGNH-UHFFFAOYSA-N
Compound name
2-ethylsulfinyl-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

349.0191 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.02638 176.5
[M+Na]+ 372.00832 186.2
[M-H]- 348.01182 186.4
[M+NH4]+ 367.05292 189.2
[M+K]+ 387.98226 178.3
[M+H-H2O]+ 332.01636 174.0
[M+HCOO]- 394.01730 192.2
[M+CH3COO]- 408.03295 200.4
[M+Na-2H]- 369.99377 177.7
[M]+ 349.01855 180.9
[M]- 349.01965 180.9
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.