CID 2754067

1-octylazepan-2-one

Structural Information

Molecular Formula
C14H27NO
SMILES
CCCCCCCCN1CCCCCC1=O
InChI
InChI=1S/C14H27NO/c1-2-3-4-5-6-9-12-15-13-10-7-8-11-14(15)16/h2-13H2,1H3
InChIKey
VKAMZEDHHWTTNZ-UHFFFAOYSA-N
Compound name
1-octylazepan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

650
Patents

225.20926 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.21654 153.6
[M+Na]+ 248.19848 161.6
[M+NH4]+ 243.24308 160.3
[M+K]+ 264.17242 156.0
[M-H]- 224.20198 154.4
[M+Na-2H]- 246.18393 157.2
[M]+ 225.20871 154.8
[M]- 225.20981 154.8
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