CID 9824345

2-(2-{5-[5-(azepan-1-ylmethyl)-2-thienyl]-1,2,4-oxadiazol-3-yl}ethyl)-1h-isoindole-1,3(2h)-dione

Structural Information

Molecular Formula
C23H24N4O3S
SMILES
C1CCCN(CC1)CC2=CC=C(S2)C3=NC(=NO3)CCN4C(=O)C5=CC=CC=C5C4=O
InChI
InChI=1S/C23H24N4O3S/c28-22-17-7-3-4-8-18(17)23(29)27(22)14-11-20-24-21(30-25-20)19-10-9-16(31-19)15-26-12-5-1-2-6-13-26/h3-4,7-10H,1-2,5-6,11-15H2
InChIKey
QUKKMGJVXHURCY-UHFFFAOYSA-N
Compound name
2-[2-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

436.15692 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.164196 206.3
[M+Na]+ 459.146138 214.1
[M-H]- 435.149644 217.9
[M+NH4]+ 454.190743 215.4
[M+K]+ 475.120078 212.4
[M+H-H2O]+ 419.154180 196.9
[M+HCOO]- 481.155121 218.5
[M+CH3COO]- 495.170771 214.7
[M+Na-2H]- 457.131586 198.5
[M]+ 436.15637142 207.2
[M]- 436.15746858 207.2
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