CID 509419

Schembl7487778

Structural Information

Molecular Formula
C20H19N5OS
SMILES
C1=CC=C(C=C1)CCCCNC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)C#N
InChI
InChI=1S/C20H19N5OS/c21-14-16-9-11-17(12-10-16)18(26)23-20-25-24-19(27-20)22-13-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,9-12H,4-5,8,13H2,(H,22,24)(H,23,25,26)
InChIKey
DDMNXEWJWFZSHV-UHFFFAOYSA-N
Compound name
4-cyano-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

377.13104 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.13832 193.9
[M+Na]+ 400.12026 201.8
[M-H]- 376.12376 198.6
[M+NH4]+ 395.16486 202.9
[M+K]+ 416.09420 194.2
[M+H-H2O]+ 360.12830 176.8
[M+HCOO]- 422.12924 208.1
[M+CH3COO]- 436.14489 200.9
[M+Na-2H]- 398.10571 194.0
[M]+ 377.13049 190.0
[M]- 377.13159 190.0
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