CID 509892

Schembl7480494

Structural Information

Molecular Formula
C15H14Cl2N6OS
SMILES
C1=CC(=C(C=C1C(=O)NC2=NN=C(S2)NCCCN3C=CN=C3)Cl)Cl
InChI
InChI=1S/C15H14Cl2N6OS/c16-11-3-2-10(8-12(11)17)13(24)20-15-22-21-14(25-15)19-4-1-6-23-7-5-18-9-23/h2-3,5,7-9H,1,4,6H2,(H,19,21)(H,20,22,24)
InChIKey
NHYXPQVQYJNAPU-UHFFFAOYSA-N
Compound name
3,4-dichloro-N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

396.03268 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.03996 185.9
[M+Na]+ 419.02190 196.4
[M-H]- 395.02540 191.7
[M+NH4]+ 414.06650 196.9
[M+K]+ 434.99584 189.1
[M+H-H2O]+ 379.02994 176.4
[M+HCOO]- 441.03088 195.7
[M+CH3COO]- 455.04653 195.7
[M+Na-2H]- 417.00735 185.3
[M]+ 396.03213 192.9
[M]- 396.03323 192.9
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

No patent data available for this compound.