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 186.3
[M+Na]+ 428.01678 193.6
[M-H]- 404.02028 192.7
[M+NH4]+ 423.06138 195.9
[M+K]+ 443.99072 181.1
[M+H-H2O]+ 388.02482 182.2
[M+HCOO]- 450.02576 194.4
[M+CH3COO]- 464.04141 211.8
[M+Na-2H]- 426.00223 187.9
[M]+ 405.02701 187.4
[M]- 405.02811 187.4
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.