CID 1981799

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

Structural Information

Molecular Formula
C16H12F2N2S3
SMILES
C1=CC=C(C(=C1)CSC2=NN=C(S2)SCC3=CC=C(C=C3)F)F
InChI
InChI=1S/C16H12F2N2S3/c17-13-7-5-11(6-8-13)9-21-15-19-20-16(23-15)22-10-12-3-1-2-4-14(12)18/h1-8H,9-10H2
InChIKey
IODPXOXIRMSDPD-UHFFFAOYSA-N
Compound name
2-[(2-fluorophenyl)methylsulfanyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.01306 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.02034 171.2
[M+Na]+ 389.00228 183.0
[M-H]- 365.00578 175.6
[M+NH4]+ 384.04688 184.3
[M+K]+ 404.97622 173.2
[M+H-H2O]+ 349.01032 162.6
[M+HCOO]- 411.01126 177.2
[M+CH3COO]- 425.02691 181.2
[M+Na-2H]- 386.98773 169.1
[M]+ 366.01251 172.7
[M]- 366.01361 172.7
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.