CID 509427

Schembl7482147

Structural Information

Molecular Formula
C21H21Cl2N5OS
SMILES
C1CN(CCC1NC2=NN=C(S2)NC(=O)C3=C(C=CC=C3Cl)Cl)CC4=CC=CC=C4
InChI
InChI=1S/C21H21Cl2N5OS/c22-16-7-4-8-17(23)18(16)19(29)25-21-27-26-20(30-21)24-15-9-11-28(12-10-15)13-14-5-2-1-3-6-14/h1-8,15H,9-13H2,(H,24,26)(H,25,27,29)
InChIKey
FZBDMAMTTDQQPX-UHFFFAOYSA-N
Compound name
N-[5-[(1-benzylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dichlorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

461.08438 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.09166 203.3
[M+Na]+ 484.07360 209.5
[M-H]- 460.07710 210.9
[M+NH4]+ 479.11820 210.4
[M+K]+ 500.04754 201.1
[M+H-H2O]+ 444.08164 192.8
[M+HCOO]- 506.08258 207.5
[M+CH3COO]- 520.09823 210.1
[M+Na-2H]- 482.05905 201.1
[M]+ 461.08383 204.1
[M]- 461.08493 204.1
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