CID 3088594

Brn 4844343

Structural Information

Molecular Formula
C18H28N2O
SMILES
CCC(C(=O)NC1=C(C=CC=C1C)C)N2CCCCCC2
InChI
InChI=1S/C18H28N2O/c1-4-16(20-12-7-5-6-8-13-20)18(21)19-17-14(2)10-9-11-15(17)3/h9-11,16H,4-8,12-13H2,1-3H3,(H,19,21)
InChIKey
FGQBPCOZKCLUMQ-UHFFFAOYSA-N
Compound name
2-(azepan-1-yl)-N-(2,6-dimethylphenyl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

288.22015 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.22743 171.4
[M+Na]+ 311.20937 179.8
[M+NH4]+ 306.25397 177.9
[M+K]+ 327.18331 174.8
[M-H]- 287.21287 174.5
[M+Na-2H]- 309.19482 176.5
[M]+ 288.21960 173.3
[M]- 288.22070 173.3
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