CID 509965

Schembl7485084

Structural Information

Molecular Formula
C26H22N4OS2
SMILES
C1=CC=C(C=C1)C(CCNC2=NN=C(S2)NC(=O)C3=CC4=CC=CC=C4S3)C5=CC=CC=C5
InChI
InChI=1S/C26H22N4OS2/c31-24(23-17-20-13-7-8-14-22(20)32-23)28-26-30-29-25(33-26)27-16-15-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-14,17,21H,15-16H2,(H,27,29)(H,28,30,31)
InChIKey
WTVRYXZYNLDQBF-UHFFFAOYSA-N
Compound name
N-[5-(3,3-diphenylpropylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

470.1235 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.13078 205.1
[M+Na]+ 493.11272 212.9
[M-H]- 469.11622 216.7
[M+NH4]+ 488.15732 215.2
[M+K]+ 509.08666 204.8
[M+H-H2O]+ 453.12076 197.1
[M+HCOO]- 515.12170 219.4
[M+CH3COO]- 529.13735 213.8
[M+Na-2H]- 491.09817 205.9
[M]+ 470.12295 209.3
[M]- 470.12405 209.3
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.