CID 3621978

1-(4-bromophenyl)-2-[(3-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone

Structural Information

Molecular Formula
C18H12Br2N2O2S3
SMILES
C1=CC(=CC=C1C(=O)CSC2=NSC(=N2)SCC(=O)C3=CC=C(C=C3)Br)Br
InChI
InChI=1S/C18H12Br2N2O2S3/c19-13-5-1-11(2-6-13)15(23)9-25-17-21-18(27-22-17)26-10-16(24)12-3-7-14(20)8-4-12/h1-8H,9-10H2
InChIKey
IZMKGUCDPYAEDZ-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-2-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.8428 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.85008 149.1
[M+Na]+ 564.83202 161.8
[M-H]- 540.83552 158.8
[M+NH4]+ 559.87662 161.7
[M+K]+ 580.80596 144.2
[M+H-H2O]+ 524.84006 158.9
[M+HCOO]- 586.84100 153.0
[M+CH3COO]- 600.85665 161.9
[M+Na-2H]- 562.81747 153.5
[M]+ 541.84225 185.6
[M]- 541.84335 185.6
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.