CID 1272993

477329-63-8

Structural Information

Molecular Formula
C18H15FN2O2S3
SMILES
COC1=CC=C(C=C1)C(=O)CSC2=NN=C(S2)SCC3=CC=C(C=C3)F
InChI
InChI=1S/C18H15FN2O2S3/c1-23-15-8-4-13(5-9-15)16(22)11-25-18-21-20-17(26-18)24-10-12-2-6-14(19)7-3-12/h2-9H,10-11H2,1H3
InChIKey
KNFLKXPLMHWJMH-UHFFFAOYSA-N
Compound name
2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

406.02798 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.03526 185.9
[M+Na]+ 429.01720 195.8
[M-H]- 405.02070 191.3
[M+NH4]+ 424.06180 196.9
[M+K]+ 444.99114 187.1
[M+H-H2O]+ 389.02524 177.7
[M+HCOO]- 451.02618 191.7
[M+CH3COO]- 465.04183 194.9
[M+Na-2H]- 427.00265 183.2
[M]+ 406.02743 190.1
[M]- 406.02853 190.1
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

patents stripe