CID 1844444

476484-12-5

Structural Information

Molecular Formula
C21H14BrF2N3OS3
SMILES
C1=CC=C2C(=C1)C=CC=C2CSC3=NN=C(S3)SCC(=O)NC4=C(C=C(C=C4Br)F)F
InChI
InChI=1S/C21H14BrF2N3OS3/c22-16-8-14(23)9-17(24)19(16)25-18(28)11-30-21-27-26-20(31-21)29-10-13-6-3-5-12-4-1-2-7-15(12)13/h1-9H,10-11H2,(H,25,28)
InChIKey
SKCHDNRAIUGBIL-UHFFFAOYSA-N
Compound name
N-(2-bromo-4,6-difluorophenyl)-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.94507 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.95235 177.9
[M+Na]+ 559.93429 182.1
[M+NH4]+ 554.97889 181.9
[M+K]+ 575.90823 177.8
[M-H]- 535.93779 180.2
[M+Na-2H]- 557.91974 183.1
[M]+ 536.94452 179.2
[M]- 536.94562 179.2
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.