CID 137402358

Selnoflast

Structural Information

Molecular Formula

C₂₀H₂₉N₃O₃S

SMILES

CCN1CCC(CC1)S(=O)(=O)NC(=O)NC2=C3CCCC3=CC4=C2CCC4

InChI

InChI=1S/C20H29N3O3S/c1-2-23-11-9-16(10-12-23)27(25,26)22-20(24)21-19-17-7-3-5-14(17)13-15-6-4-8-18(15)19/h13,16H,2-12H2,1H3,(H2,21,22,24)

InChIKey

OHIFQOUPTWBQLE-UHFFFAOYSA-N

Compound name

1-(1-ethylpiperidin-4-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 57
Patents: 391.19296 Da
Monoisotopic Mass: 3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	392.200236	191.0
[M+Na]+	414.182178	194.2
[M-H]-	390.185684	196.7
[M+NH4]+	409.226783	206.4
[M+K]+	430.156118	190.1
[M+H-H2O]+	374.190220	185.1
[M+HCOO]-	436.191161	201.8
[M+CH3COO]-	450.206811	220.9
[M+Na-2H]-	412.167626	190.1
[M]+	391.19241142	188.7
[M]-	391.19350858	188.7

Literature stripe

literature stripe

Patent stripe

patents stripe