CID 1983461

2-((4-fluorobenzyl)thio)-5-((2-methylbenzyl)thio)-1,3,4-thiadiazole

Structural Information

Molecular Formula
C17H15FN2S3
SMILES
CC1=CC=CC=C1CSC2=NN=C(S2)SCC3=CC=C(C=C3)F
InChI
InChI=1S/C17H15FN2S3/c1-12-4-2-3-5-14(12)11-22-17-20-19-16(23-17)21-10-13-6-8-15(18)9-7-13/h2-9H,10-11H2,1H3
InChIKey
NRGKTVPTHGSIQJ-UHFFFAOYSA-N
Compound name
2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.03815 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.04543 173.7
[M+Na]+ 385.02737 185.2
[M-H]- 361.03087 179.4
[M+NH4]+ 380.07197 187.1
[M+K]+ 401.00131 175.6
[M+H-H2O]+ 345.03541 165.9
[M+HCOO]- 407.03635 180.4
[M+CH3COO]- 421.05200 183.9
[M+Na-2H]- 383.01282 171.6
[M]+ 362.03760 176.3
[M]- 362.03870 176.3
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.