CID 509846

2,4,6-triisopropyl-n-[5-(3-pyrrolidin-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]benzamide

Structural Information

Molecular Formula
C25H39N5OS
SMILES
CC(C)C1=CC(=C(C(=C1)C(C)C)C(=O)NC2=NN=C(S2)NCCCN3CCCC3)C(C)C
InChI
InChI=1S/C25H39N5OS/c1-16(2)19-14-20(17(3)4)22(21(15-19)18(5)6)23(31)27-25-29-28-24(32-25)26-10-9-13-30-11-7-8-12-30/h14-18H,7-13H2,1-6H3,(H,26,28)(H,27,29,31)
InChIKey
COVKJRNFGSLPPX-UHFFFAOYSA-N
Compound name
2,4,6-tri(propan-2-yl)-N-[5-(3-pyrrolidin-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.28754 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.29482 214.8
[M+Na]+ 480.27676 216.9
[M-H]- 456.28026 220.6
[M+NH4]+ 475.32136 223.2
[M+K]+ 496.25070 212.4
[M+H-H2O]+ 440.28480 205.3
[M+HCOO]- 502.28574 225.4
[M+CH3COO]- 516.30139 240.8
[M+Na-2H]- 478.26221 205.1
[M]+ 457.28699 216.8
[M]- 457.28809 216.8
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

No patent data available for this compound.