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 168.9
[M+Na]+ 311.20937 170.1
[M-H]- 287.21287 174.0
[M+NH4]+ 306.25397 181.7
[M+K]+ 327.18331 171.8
[M+H-H2O]+ 271.21741 160.7
[M+HCOO]- 333.21835 185.3
[M+CH3COO]- 347.23400 207.3
[M+Na-2H]- 309.19482 168.4
[M]+ 288.21960 162.2
[M]- 288.22070 162.2
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