CID 1612543

618432-18-1

Structural Information

Molecular Formula
C17H15N3O3S3
SMILES
COC1=CC=C(C=C1)CSC2=NN=C(S2)SCC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H15N3O3S3/c1-23-15-8-4-13(5-9-15)11-25-17-19-18-16(26-17)24-10-12-2-6-14(7-3-12)20(21)22/h2-9H,10-11H2,1H3
InChIKey
WSKUVLYUPKDKRJ-UHFFFAOYSA-N
Compound name
2-[(4-methoxyphenyl)methylsulfanyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

405.02756 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.03484 178.4
[M+Na]+ 428.01678 191.6
[M+NH4]+ 423.06138 186.3
[M+K]+ 443.99072 183.2
[M-H]- 404.02028 184.7
[M+Na-2H]- 426.00223 186.1
[M]+ 405.02701 183.4
[M]- 405.02811 183.4
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.