CID 2827835

118564-56-0

Structural Information

Molecular Formula
C19H30N2O
SMILES
CCC(C(=O)NC1=C(C=C(C=C1C)C)C)N2CCCCCC2
InChI
InChI=1S/C19H30N2O/c1-5-17(21-10-8-6-7-9-11-21)19(22)20-18-15(3)12-14(2)13-16(18)4/h12-13,17H,5-11H2,1-4H3,(H,20,22)
InChIKey
PIRAZAGTGLMJDK-UHFFFAOYSA-N
Compound name
2-(azepan-1-yl)-N-(2,4,6-trimethylphenyl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

302.2358 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.24308 172.8
[M+Na]+ 325.22502 174.5
[M-H]- 301.22852 178.1
[M+NH4]+ 320.26962 185.4
[M+K]+ 341.19896 176.2
[M+H-H2O]+ 285.23306 164.7
[M+HCOO]- 347.23400 188.9
[M+CH3COO]- 361.24965 211.3
[M+Na-2H]- 323.21047 171.2
[M]+ 302.23525 166.9
[M]- 302.23635 166.9
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

No patent data available for this compound.