CID 509422

Schembl7485674

Structural Information

Molecular Formula
C12H9Cl2N5OS
SMILES
C1=CC(=C(C(=C1)Cl)C(=O)NC2=NN=C(S2)NCCC#N)Cl
InChI
InChI=1S/C12H9Cl2N5OS/c13-7-3-1-4-8(14)9(7)10(20)17-12-19-18-11(21-12)16-6-2-5-15/h1,3-4H,2,6H2,(H,16,18)(H,17,19,20)
InChIKey
ZOGVWLCUCKHGDH-UHFFFAOYSA-N
Compound name
2,6-dichloro-N-[5-(2-cyanoethylamino)-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

340.99048 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.99776 178.5
[M+Na]+ 363.97970 189.6
[M-H]- 339.98320 181.6
[M+NH4]+ 359.02430 190.9
[M+K]+ 379.95364 182.8
[M+H-H2O]+ 323.98774 164.6
[M+HCOO]- 385.98868 185.2
[M+CH3COO]- 400.00433 218.0
[M+Na-2H]- 361.96515 178.1
[M]+ 340.98993 177.6
[M]- 340.99103 177.6
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.