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)pyridin-3-yl]-N-(3-hydroxycyclohexyl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

99
Patents

348.18716 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.19444 185.3
[M+Na]+ 371.17638 194.0
[M+NH4]+ 366.22098 191.5
[M+K]+ 387.15032 186.1
[M-H]- 347.17988 187.4
[M+Na-2H]- 369.16183 189.3
[M]+ 348.18661 187.4
[M]- 348.18771 187.4
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