CID 509810

Schembl7481972

Structural Information

Molecular Formula
C18H15N5OS
SMILES
C1=CC=C(C=C1)CCNC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)C#N
InChI
InChI=1S/C18H15N5OS/c19-12-14-6-8-15(9-7-14)16(24)21-18-23-22-17(25-18)20-11-10-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,20,22)(H,21,23,24)
InChIKey
UVIKNHGEQLXPQG-UHFFFAOYSA-N
Compound name
4-cyano-N-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

349.09973 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.10701 186.9
[M+Na]+ 372.08895 195.7
[M-H]- 348.09245 192.0
[M+NH4]+ 367.13355 196.9
[M+K]+ 388.06289 188.4
[M+H-H2O]+ 332.09699 170.2
[M+HCOO]- 394.09793 201.8
[M+CH3COO]- 408.11358 194.7
[M+Na-2H]- 370.07440 187.8
[M]+ 349.09918 182.5
[M]- 349.10028 182.5
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