CID 1860927

2-(benzylthio)-5-(cinnamylthio)-1,3,4-thiadiazole

Structural Information

Molecular Formula
C18H16N2S3
SMILES
C1=CC=C(C=C1)CSC2=NN=C(S2)SC/C=C/C3=CC=CC=C3
InChI
InChI=1S/C18H16N2S3/c1-3-8-15(9-4-1)12-7-13-21-17-19-20-18(23-17)22-14-16-10-5-2-6-11-16/h1-12H,13-14H2/b12-7+
InChIKey
FLICSINQLWAGRG-KPKJPENVSA-N
Compound name
2-benzylsulfanyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.04758 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.05486 176.2
[M+Na]+ 379.03680 186.3
[M-H]- 355.04030 182.5
[M+NH4]+ 374.08140 189.4
[M+K]+ 395.01074 176.5
[M+H-H2O]+ 339.04484 168.9
[M+HCOO]- 401.04578 184.0
[M+CH3COO]- 415.06143 186.0
[M+Na-2H]- 377.02225 175.3
[M]+ 356.04703 178.4
[M]- 356.04813 178.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.