CID 509877

Schembl7486310

Structural Information

Molecular Formula
C25H20N4OS2
SMILES
C1=CC=C(C=C1)C(CNC2=NN=C(S2)NC(=O)C3=CC4=CC=CC=C4S3)C5=CC=CC=C5
InChI
InChI=1S/C25H20N4OS2/c30-23(22-15-19-13-7-8-14-21(19)31-22)27-25-29-28-24(32-25)26-16-20(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-15,20H,16H2,(H,26,28)(H,27,29,30)
InChIKey
ASWFRJLIVIGTKA-UHFFFAOYSA-N
Compound name
N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

456.10785 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.11513 201.3
[M+Na]+ 479.09707 209.6
[M-H]- 455.10057 213.1
[M+NH4]+ 474.14167 212.0
[M+K]+ 495.07101 201.7
[M+H-H2O]+ 439.10511 193.5
[M+HCOO]- 501.10605 216.0
[M+CH3COO]- 515.12170 210.4
[M+Na-2H]- 477.08252 202.5
[M]+ 456.10730 205.2
[M]- 456.10840 205.2
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

patents stripe