CID 986105

2-{[5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl}-n-(2-fluorophenyl)acetamide

Structural Information

Molecular Formula
C17H14FN3OS3
SMILES
C1=CC=C(C=C1)CSC2=NN=C(S2)SCC(=O)NC3=CC=CC=C3F
InChI
InChI=1S/C17H14FN3OS3/c18-13-8-4-5-9-14(13)19-15(22)11-24-17-21-20-16(25-17)23-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,22)
InChIKey
KJXKUSBPQDZDTQ-UHFFFAOYSA-N
Compound name
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.0283 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.03558 180.6
[M+Na]+ 414.01752 189.8
[M-H]- 390.02102 185.7
[M+NH4]+ 409.06212 191.8
[M+K]+ 429.99146 180.4
[M+H-H2O]+ 374.02556 172.3
[M+HCOO]- 436.02650 187.4
[M+CH3COO]- 450.04215 189.5
[M+Na-2H]- 412.00297 180.0
[M]+ 391.02775 182.2
[M]- 391.02885 182.2
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.