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
2
Annotation Hits

0
References

29
Patents

315.19467 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.201946 177.1
[M+Na]+ 338.183888 182.8
[M-H]- 314.187394 179.6
[M+NH4]+ 333.228493 188.0
[M+K]+ 354.157828 178.2
[M+H-H2O]+ 298.191930 162.0
[M+HCOO]- 360.192871 190.3
[M+CH3COO]- 374.208521 220.3
[M+Na-2H]- 336.169336 175.0
[M]+ 315.19412142 169.0
[M]- 315.19521858 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