CID 509378

Schembl7477401

Structural Information

Molecular Formula
C17H19N5OS
SMILES
C1CCCC(CC1)NC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)C#N
InChI
InChI=1S/C17H19N5OS/c18-11-12-7-9-13(10-8-12)15(23)20-17-22-21-16(24-17)19-14-5-3-1-2-4-6-14/h7-10,14H,1-6H2,(H,19,21)(H,20,22,23)
InChIKey
DCSNFFNQDOKINA-UHFFFAOYSA-N
Compound name
4-cyano-N-[5-(cycloheptylamino)-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
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 186.4
[M+Na]+ 364.12026 191.3
[M-H]- 340.12376 191.8
[M+NH4]+ 359.16486 195.8
[M+K]+ 380.09420 189.7
[M+H-H2O]+ 324.12830 169.6
[M+HCOO]- 386.12924 197.3
[M+CH3COO]- 400.14489 192.7
[M+Na-2H]- 362.10571 184.6
[M]+ 341.13049 175.6
[M]- 341.13159 175.6
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

patents stripe