CID 483874

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

Structural Information

Molecular Formula
C14H11N3O3S2
SMILES
CCSC1=NN=C(S1)C2=C(C=CC(=C2)[N+](=O)[O-])C3=CC=CO3
InChI
InChI=1S/C14H11N3O3S2/c1-2-21-14-16-15-13(22-14)11-8-9(17(18)19)5-6-10(11)12-4-3-7-20-12/h3-8H,2H2,1H3
InChIKey
XWTOUENZLBIDOA-UHFFFAOYSA-N
Compound name
2-ethylsulfanyl-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

333.02417 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.03145 172.3
[M+Na]+ 356.01339 182.8
[M-H]- 332.01689 182.2
[M+NH4]+ 351.05799 186.1
[M+K]+ 371.98733 174.4
[M+H-H2O]+ 316.02143 169.9
[M+HCOO]- 378.02237 188.8
[M+CH3COO]- 392.03802 198.5
[M+Na-2H]- 353.99884 174.1
[M]+ 333.02362 176.8
[M]- 333.02472 176.8
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.