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

52
Patents

391.19296 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.20024 191.0
[M+Na]+ 414.18218 194.2
[M-H]- 390.18568 196.7
[M+NH4]+ 409.22678 206.4
[M+K]+ 430.15612 190.1
[M+H-H2O]+ 374.19022 185.1
[M+HCOO]- 436.19116 201.8
[M+CH3COO]- 450.20681 220.9
[M+Na-2H]- 412.16763 190.1
[M]+ 391.19241 188.7
[M]- 391.19351 188.7
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