CID 509330

Schembl7480730

Structural Information

Molecular Formula
C21H20N4OS2
SMILES
C1=CC=C(C=C1)CCCCNC2=NN=C(S2)NC(=O)C3=CC4=CC=CC=C4S3
InChI
InChI=1S/C21H20N4OS2/c26-19(18-14-16-11-4-5-12-17(16)27-18)23-21-25-24-20(28-21)22-13-7-6-10-15-8-2-1-3-9-15/h1-5,8-9,11-12,14H,6-7,10,13H2,(H,22,24)(H,23,25,26)
InChIKey
GKYKXWLEHFVGJL-UHFFFAOYSA-N
Compound name
N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

408.10785 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.11513 190.4
[M+Na]+ 431.09707 199.4
[M-H]- 407.10057 199.3
[M+NH4]+ 426.14167 203.7
[M+K]+ 447.07101 191.9
[M+H-H2O]+ 391.10511 183.0
[M+HCOO]- 453.10605 205.9
[M+CH3COO]- 467.12170 200.4
[M+Na-2H]- 429.08252 191.7
[M]+ 408.10730 195.9
[M]- 408.10840 195.9
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