CID 509830

Schembl7479376

Structural Information

Molecular Formula
C15H11N5OS2
SMILES
C1=CSC(=C1)CNC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)C#N
InChI
InChI=1S/C15H11N5OS2/c16-8-10-3-5-11(6-4-10)13(21)18-15-20-19-14(23-15)17-9-12-2-1-7-22-12/h1-7H,9H2,(H,17,19)(H,18,20,21)
InChIKey
WBHBZFFNXJUGDS-UHFFFAOYSA-N
Compound name
4-cyano-N-[5-(thiophen-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

341.0405 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.04778 186.5
[M+Na]+ 364.02972 198.2
[M-H]- 340.03322 193.1
[M+NH4]+ 359.07432 199.4
[M+K]+ 380.00366 191.6
[M+H-H2O]+ 324.03776 171.7
[M+HCOO]- 386.03870 199.3
[M+CH3COO]- 400.05435 195.6
[M+Na-2H]- 362.01517 185.5
[M]+ 341.03995 184.7
[M]- 341.04105 184.7
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