CID 448042

Y-27632

Structural Information

Molecular Formula
C14H21N3O
SMILES
C[C@H](C1CCC(CC1)C(=O)NC2=CC=NC=C2)N
InChI
InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11?,12?/m1/s1
InChIKey
IYOZTVGMEWJPKR-VOMCLLRMSA-N
Compound name
4-[(1R)-1-aminoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2078
References

7048
Patents

247.16846 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.17574 159.1
[M+Na]+ 270.15768 161.5
[M-H]- 246.16118 162.7
[M+NH4]+ 265.20228 173.4
[M+K]+ 286.13162 158.7
[M+H-H2O]+ 230.16572 150.4
[M+HCOO]- 292.16666 177.7
[M+CH3COO]- 306.18231 198.4
[M+Na-2H]- 268.14313 160.9
[M]+ 247.16791 151.7
[M]- 247.16901 151.7
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