CID 3088597

Brn 4844855

Structural Information

Molecular Formula
C20H32N2O
SMILES
CCCC(C(=O)NC1=C(C=C(C=C1C)C)C)N2CCCCCC2
InChI
InChI=1S/C20H32N2O/c1-5-10-18(22-11-8-6-7-9-12-22)20(23)21-19-16(3)13-15(2)14-17(19)4/h13-14,18H,5-12H2,1-4H3,(H,21,23)
InChIKey
VKFFJPOKYWQWSO-UHFFFAOYSA-N
Compound name
2-(azepan-1-yl)-N-(2,4,6-trimethylphenyl)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.25146 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.25874 177.1
[M+Na]+ 339.24068 178.5
[M-H]- 315.24418 182.3
[M+NH4]+ 334.28528 189.2
[M+K]+ 355.21462 179.9
[M+H-H2O]+ 299.24872 168.9
[M+HCOO]- 361.24966 192.9
[M+CH3COO]- 375.26531 214.1
[M+Na-2H]- 337.22613 175.1
[M]+ 316.25091 171.6
[M]- 316.25201 171.6
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

No patent data available for this compound.