CID 132059

2-(5-(3-(4-(methylsulfonylamino)benzyl)-1,2,4-oxadiazol-5-yl)-1h-indole-3-yl)ethylamine

Structural Information

Molecular Formula
C20H21N5O3S
SMILES
CS(=O)(=O)NC1=CC=C(C=C1)CC2=NOC(=N2)C3=CC4=C(C=C3)NC=C4CCN
InChI
InChI=1S/C20H21N5O3S/c1-29(26,27)25-16-5-2-13(3-6-16)10-19-23-20(28-24-19)14-4-7-18-17(11-14)15(8-9-21)12-22-18/h2-7,11-12,22,25H,8-10,21H2,1H3
InChIKey
HKXMQLISPYELRD-UHFFFAOYSA-N
Compound name
N-[4-[[5-[3-(2-aminoethyl)-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]phenyl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

37
References

93
Patents

411.1365 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.14378 195.3
[M+Na]+ 434.12572 205.2
[M-H]- 410.12922 203.1
[M+NH4]+ 429.17032 204.5
[M+K]+ 450.09966 199.3
[M+H-H2O]+ 394.13376 187.4
[M+HCOO]- 456.13470 211.6
[M+CH3COO]- 470.15035 205.0
[M+Na-2H]- 432.11117 197.7
[M]+ 411.13595 200.2
[M]- 411.13705 200.2
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