CID 1272957

2-(benzylthio)-5-((4-nitrobenzyl)thio)-1,3,4-thiadiazole

Structural Information

Molecular Formula
C16H13N3O2S3
SMILES
C1=CC=C(C=C1)CSC2=NN=C(S2)SCC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H13N3O2S3/c20-19(21)14-8-6-13(7-9-14)11-23-16-18-17-15(24-16)22-10-12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKey
GVQVPWIXBYSXAK-UHFFFAOYSA-N
Compound name
2-benzylsulfanyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

375.017 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.02428 169.5
[M+Na]+ 398.00622 183.1
[M+NH4]+ 393.05082 178.1
[M+K]+ 413.98016 174.2
[M-H]- 374.00972 176.3
[M+Na-2H]- 395.99167 178.0
[M]+ 375.01645 174.6
[M]- 375.01755 174.6
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.