CID 509360

Schembl7484713

Structural Information

Molecular Formula
C23H21N5O4S
SMILES
C1CN(CCC1NC2=NN=C(S2)NC(=O)C3=CC4=C(C=C3)C(=O)OC4=O)CC5=CC=CC=C5
InChI
InChI=1S/C23H21N5O4S/c29-19(15-6-7-17-18(12-15)21(31)32-20(17)30)25-23-27-26-22(33-23)24-16-8-10-28(11-9-16)13-14-4-2-1-3-5-14/h1-7,12,16H,8-11,13H2,(H,24,26)(H,25,27,29)
InChIKey
ZGNBIBLUXSTXMU-UHFFFAOYSA-N
Compound name
N-[5-[(1-benzylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

463.13144 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.13872 204.8
[M+Na]+ 486.12066 210.4
[M-H]- 462.12416 215.5
[M+NH4]+ 481.16526 211.6
[M+K]+ 502.09460 205.8
[M+H-H2O]+ 446.12870 195.5
[M+HCOO]- 508.12964 217.5
[M+CH3COO]- 522.14529 212.5
[M+Na-2H]- 484.10611 202.4
[M]+ 463.13089 205.1
[M]- 463.13199 205.1
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.