CID 509850

Schembl7479752

Structural Information

Molecular Formula
C23H19BrN4OS
SMILES
C1=CC=C(C=C1)C(CNC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)Br)C4=CC=CC=C4
InChI
InChI=1S/C23H19BrN4OS/c24-19-13-11-18(12-14-19)21(29)26-23-28-27-22(30-23)25-15-20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,20H,15H2,(H,25,27)(H,26,28,29)
InChIKey
FTNYVVYZAUUZES-UHFFFAOYSA-N
Compound name
4-bromo-N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

478.0463 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.05358 194.3
[M+Na]+ 501.03552 202.4
[M-H]- 477.03902 206.4
[M+NH4]+ 496.08012 204.5
[M+K]+ 517.00946 188.4
[M+H-H2O]+ 461.04356 190.8
[M+HCOO]- 523.04450 210.1
[M+CH3COO]- 537.06015 204.6
[M+Na-2H]- 499.02097 197.4
[M]+ 478.04575 212.9
[M]- 478.04685 212.9
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