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 177.1
[M+Na]+ 338.18389 182.8
[M-H]- 314.18739 179.6
[M+NH4]+ 333.22849 188.0
[M+K]+ 354.15783 178.2
[M+H-H2O]+ 298.19193 162.0
[M+HCOO]- 360.19287 190.3
[M+CH3COO]- 374.20852 220.3
[M+Na-2H]- 336.16934 175.0
[M]+ 315.19412 169.0
[M]- 315.19522 169.0
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