CID 24901750

Schembl3437461

Structural Information

Molecular Formula

C₁₉H₂₈N₂O₂S

SMILES

CC(C)(C)CSC1=C(C=CC=N1)/C=C/C(=O)NC2CCCC(C2)O

InChI

InChI=1S/C19H28N2O2S/c1-19(2,3)13-24-18-14(6-5-11-20-18)9-10-17(23)21-15-7-4-8-16(22)12-15/h5-6,9-11,15-16,22H,4,7-8,12-13H2,1-3H3,(H,21,23)/b10-9+

InChIKey

YRBZVKVAVYKWQV-MDZDMXLPSA-N

Compound name

(E)-3-[2-(2,2-dimethylpropylsulfanyl)-3-pyridinyl]-N-(3-hydroxycyclohexyl)prop-2-enamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 100
Patents: 348.18716 Da
Monoisotopic Mass: 3.8
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]+	349.194436	185.4
[M+Na]+	371.176378	188.1
[M-H]-	347.179884	187.8
[M+NH4]+	366.220983	196.6
[M+K]+	387.150318	182.6
[M+H-H2O]+	331.184420	177.3
[M+HCOO]-	393.185361	195.1
[M+CH3COO]-	407.201011	210.8
[M+Na-2H]-	369.161826	184.0
[M]+	348.18661142	183.1
[M]-	348.18770858	183.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.