CID 4096510

2-(azacyclotridec-1-en-2-yl)-1-cyclohexanone

Structural Information

Molecular Formula
C18H31NO
SMILES
C1CCCCCC(=NCCCCC1)C2CCCCC2=O
InChI
InChI=1S/C18H31NO/c20-18-14-10-9-12-16(18)17-13-8-6-4-2-1-3-5-7-11-15-19-17/h16H,1-15H2
InChIKey
MTODEPJZNVUEGQ-UHFFFAOYSA-N
Compound name
2-(1-azacyclotridecen-2-yl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.24057 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.24785 168.1
[M+Na]+ 300.22979 167.4
[M-H]- 276.23329 168.6
[M+NH4]+ 295.27439 178.7
[M+K]+ 316.20373 165.1
[M+H-H2O]+ 260.23783 162.3
[M+HCOO]- 322.23877 179.6
[M+CH3COO]- 336.25442 192.2
[M+Na-2H]- 298.21524 166.4
[M]+ 277.24002 153.3
[M]- 277.24112 153.3
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.