CID 509362

Schembl7485379

Structural Information

Molecular Formula
C24H34N6OS
SMILES
CC(C)C1=CC(=C(C(=C1)C(C)C)C(=O)NC2=NN=C(S2)NCCCN3C=CN=C3)C(C)C
InChI
InChI=1S/C24H34N6OS/c1-15(2)18-12-19(16(3)4)21(20(13-18)17(5)6)22(31)27-24-29-28-23(32-24)26-8-7-10-30-11-9-25-14-30/h9,11-17H,7-8,10H2,1-6H3,(H,26,28)(H,27,29,31)
InChIKey
PREDBQUMSXIEEJ-UHFFFAOYSA-N
Compound name
N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

454.2515 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.25878 211.6
[M+Na]+ 477.24072 217.2
[M-H]- 453.24422 217.9
[M+NH4]+ 472.28532 219.1
[M+K]+ 493.21466 211.9
[M+H-H2O]+ 437.24876 201.6
[M+HCOO]- 499.24970 225.5
[M+CH3COO]- 513.26535 239.5
[M+Na-2H]- 475.22617 205.1
[M]+ 454.25095 217.9
[M]- 454.25205 217.9
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