CID 509821

Schembl7481259

Structural Information

Molecular Formula
C20H22N4OS
SMILES
CC1=CC=C(C=C1)C(=O)NC2=NN=C(S2)NCCCCC3=CC=CC=C3
InChI
InChI=1S/C20H22N4OS/c1-15-10-12-17(13-11-15)18(25)22-20-24-23-19(26-20)21-14-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,10-13H,5-6,9,14H2,1H3,(H,21,23)(H,22,24,25)
InChIKey
UPSCIEYGLSHBHX-UHFFFAOYSA-N
Compound name
4-methyl-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

366.15143 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.15871 185.6
[M+Na]+ 389.14065 191.6
[M-H]- 365.14415 192.7
[M+NH4]+ 384.18525 196.8
[M+K]+ 405.11459 184.9
[M+H-H2O]+ 349.14869 175.5
[M+HCOO]- 411.14963 204.1
[M+CH3COO]- 425.16528 195.0
[M+Na-2H]- 387.12610 186.7
[M]+ 366.15088 187.8
[M]- 366.15198 187.8
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