CID 509829

Schembl7485002

Structural Information

Molecular Formula
C17H19N5OS
SMILES
C1CCC(CC1)CNC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)C#N
InChI
InChI=1S/C17H19N5OS/c18-10-12-6-8-14(9-7-12)15(23)20-17-22-21-16(24-17)19-11-13-4-2-1-3-5-13/h6-9,13H,1-5,11H2,(H,19,21)(H,20,22,23)
InChIKey
XAFYFYSNYCREND-UHFFFAOYSA-N
Compound name
4-cyano-N-[5-(cyclohexylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

341.13104 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.13832 182.1
[M+Na]+ 364.12026 188.7
[M-H]- 340.12376 186.5
[M+NH4]+ 359.16486 192.4
[M+K]+ 380.09420 182.2
[M+H-H2O]+ 324.12830 165.7
[M+HCOO]- 386.12924 193.7
[M+CH3COO]- 400.14489 189.2
[M+Na-2H]- 362.10571 181.3
[M]+ 341.13049 173.9
[M]- 341.13159 173.9
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

patents stripe