CID 3033962

Almokalant

Structural Information

Molecular Formula
C18H28N2O3S
SMILES
CCCS(=O)CCCN(CC)CC(COC1=CC=C(C=C1)C#N)O
InChI
InChI=1S/C18H28N2O3S/c1-3-11-24(22)12-5-10-20(4-2)14-17(21)15-23-18-8-6-16(13-19)7-9-18/h6-9,17,21H,3-5,10-12,14-15H2,1-2H3
InChIKey
ZMHOBBKJBYLXFR-UHFFFAOYSA-N
Compound name
4-[3-[ethyl(3-propylsulfinylpropyl)amino]-2-hydroxypropoxy]benzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

70
References

581
Patents

352.18207 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.18935 178.2
[M+Na]+ 375.17129 185.8
[M+NH4]+ 370.21589 180.6
[M+K]+ 391.14523 175.9
[M-H]- 351.17479 171.8
[M+Na-2H]- 373.15674 178.8
[M]+ 352.18152 176.8
[M]- 352.18262 176.8
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