CID 3002074

1,3,4-thiadiazole, 2-[[(4-methoxyphenyl)methyl]thio]-5-(5-nitro-2-furanyl)-

Structural Information

Molecular Formula
C14H11N3O4S2
SMILES
COC1=CC=C(C=C1)CSC2=NN=C(S2)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C14H11N3O4S2/c1-20-10-4-2-9(3-5-10)8-22-14-16-15-13(23-14)11-6-7-12(21-11)17(18)19/h2-7H,8H2,1H3
InChIKey
FIGGLZJDTATSMD-UHFFFAOYSA-N
Compound name
2-[(4-methoxyphenyl)methylsulfanyl]-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

349.0191 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.02638 175.7
[M+Na]+ 372.00832 185.7
[M-H]- 348.01182 185.6
[M+NH4]+ 367.05292 188.6
[M+K]+ 387.98226 177.8
[M+H-H2O]+ 332.01636 173.1
[M+HCOO]- 394.01730 192.4
[M+CH3COO]- 408.03295 200.5
[M+Na-2H]- 369.99377 177.9
[M]+ 349.01855 181.3
[M]- 349.01965 181.3
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.