CID 86714278

2-amino-6-[[(3s)-1-(3-methyl-1-oxobutyl)-3-piperidinyl]methoxy]benzonitrile

Structural Information

Molecular Formula
C18H25N3O2
SMILES
CC(C)CC(=O)N1CCC[C@@H](C1)COC2=CC=CC(=C2C#N)N
InChI
InChI=1S/C18H25N3O2/c1-13(2)9-18(22)21-8-4-5-14(11-21)12-23-17-7-3-6-16(20)15(17)10-19/h3,6-7,13-14H,4-5,8-9,11-12,20H2,1-2H3/t14-/m0/s1
InChIKey
JVZOLSUGEDPVRW-AWEZNQCLSA-N
Compound name
2-amino-6-[[(3S)-1-(3-methylbutanoyl)piperidin-3-yl]methoxy]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

315.19467 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.20195 178.5
[M+Na]+ 338.18389 187.8
[M+NH4]+ 333.22849 181.3
[M+K]+ 354.15783 178.9
[M-H]- 314.18739 173.7
[M+Na-2H]- 336.16934 179.8
[M]+ 315.19412 177.3
[M]- 315.19522 177.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe