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: 615
Patents: 352.18207 Da
Monoisotopic Mass: 1.7
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]+	353.18935	187.4
[M+Na]+	375.17129	192.5
[M-H]-	351.17479	189.7
[M+NH4]+	370.21589	199.1
[M+K]+	391.14523	189.6
[M+H-H2O]+	335.17933	173.1
[M+HCOO]-	397.18027	199.3
[M+CH3COO]-	411.19592	225.4
[M+Na-2H]-	373.15674	184.6
[M]+	352.18152	188.1
[M]-	352.18262	188.1

Literature stripe

literature stripe

Patent stripe

patents stripe