CID 22059

1-(azepan-1-yl)ethan-1-one

Structural Information

Molecular Formula
C8H15NO
SMILES
CC(=O)N1CCCCCC1
InChI
InChI=1S/C8H15NO/c1-8(10)9-6-4-2-3-5-7-9/h2-7H2,1H3
InChIKey
VNEWJRXBYULGIA-UHFFFAOYSA-N
Compound name
1-(azepan-1-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

235
Patents

141.11537 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.122646 125.5
[M+Na]+ 164.104588 128.5
[M-H]- 140.108094 128.0
[M+NH4]+ 159.149193 144.1
[M+K]+ 180.078528 132.2
[M+H-H2O]+ 124.112630 119.6
[M+HCOO]- 186.113571 143.6
[M+CH3COO]- 200.129221 175.7
[M+Na-2H]- 162.090036 130.1
[M]+ 141.11482142 118.4
[M]- 141.11591858 118.4
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