CID 509439

Schembl7480178

Structural Information

Molecular Formula
C17H15BrN4OS2
SMILES
C1=CC=C(C=C1)SCCNC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C17H15BrN4OS2/c18-13-8-6-12(7-9-13)15(23)20-17-22-21-16(25-17)19-10-11-24-14-4-2-1-3-5-14/h1-9H,10-11H2,(H,19,21)(H,20,22,23)
InChIKey
BFTMKMFHMZOYTJ-UHFFFAOYSA-N
Compound name
4-bromo-N-[5-(2-phenylsulfanylethylamino)-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

433.98706 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.99434 170.1
[M+Na]+ 456.97628 181.2
[M-H]- 432.97978 179.7
[M+NH4]+ 452.02088 183.5
[M+K]+ 472.95022 166.1
[M+H-H2O]+ 416.98432 168.3
[M+HCOO]- 478.98526 182.9
[M+CH3COO]- 493.00091 182.2
[M+Na-2H]- 454.96173 174.4
[M]+ 433.98651 190.7
[M]- 433.98761 190.7
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

patents stripe