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 178.2
[M+Na]+ 398.00622 185.9
[M-H]- 374.00972 184.6
[M+NH4]+ 393.05082 189.0
[M+K]+ 413.98016 173.2
[M+H-H2O]+ 358.01426 174.4
[M+HCOO]- 420.01520 186.6
[M+CH3COO]- 434.03085 206.2
[M+Na-2H]- 395.99167 180.3
[M]+ 375.01645 177.6
[M]- 375.01755 177.6
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.