CID 509908

Schembl7481579

Structural Information

Molecular Formula
C23H23N5OS2
SMILES
C1CN(CCC1NC2=NN=C(S2)NC(=O)C3=CC4=CC=CC=C4S3)CC5=CC=CC=C5
InChI
InChI=1S/C23H23N5OS2/c29-21(20-14-17-8-4-5-9-19(17)30-20)25-23-27-26-22(31-23)24-18-10-12-28(13-11-18)15-16-6-2-1-3-7-16/h1-9,14,18H,10-13,15H2,(H,24,26)(H,25,27,29)
InChIKey
QRAXRIISXAKCGN-UHFFFAOYSA-N
Compound name
N-[5-[(1-benzylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

449.1344 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.14168 196.5
[M+Na]+ 472.12362 204.0
[M-H]- 448.12712 206.4
[M+NH4]+ 467.16822 206.4
[M+K]+ 488.09756 196.3
[M+H-H2O]+ 432.13166 188.5
[M+HCOO]- 494.13260 207.7
[M+CH3COO]- 508.14825 204.9
[M+Na-2H]- 470.10907 196.3
[M]+ 449.13385 197.4
[M]- 449.13495 197.4
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