CID 25110406

1094042-01-9

Structural Information

Molecular Formula
C23H27N3O4
SMILES
CCOC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CCC(C4=CC=C3)NCCO)OCC
InChI
InChI=1S/C23H27N3O4/c1-3-28-20-11-8-15(14-21(20)29-4-2)23-25-22(26-30-23)18-7-5-6-17-16(18)9-10-19(17)24-12-13-27/h5-8,11,14,19,24,27H,3-4,9-10,12-13H2,1-2H3
InChIKey
NUIKTBLZSPQGCP-UHFFFAOYSA-N
Compound name
2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

27
References

113
Patents

409.20016 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.207436 197.4
[M+Na]+ 432.189378 203.9
[M-H]- 408.192884 205.4
[M+NH4]+ 427.233983 207.6
[M+K]+ 448.163318 199.9
[M+H-H2O]+ 392.197420 188.0
[M+HCOO]- 454.198361 216.5
[M+CH3COO]- 468.214011 206.7
[M+Na-2H]- 430.174826 196.9
[M]+ 409.19961142 202.6
[M]- 409.20070858 202.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe