CID 69255360

1-azacyclotridec-3-en-2-one

Structural Information

Molecular Formula
C12H21NO
SMILES
C1CCCCC=CC(=O)NCCCC1
InChI
InChI=1S/C12H21NO/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-12/h8,10H,1-7,9,11H2,(H,13,14)
InChIKey
XLTQIHRRJGUXIJ-UHFFFAOYSA-N
Compound name
1-azacyclotridec-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

195.16231 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.169586 145.3
[M+Na]+ 218.151528 147.7
[M-H]- 194.155034 142.9
[M+NH4]+ 213.196133 159.2
[M+K]+ 234.125468 146.0
[M+H-H2O]+ 178.159570 141.6
[M+HCOO]- 240.160511 160.4
[M+CH3COO]- 254.176161 173.5
[M+Na-2H]- 216.136976 147.8
[M]+ 195.16176142 133.2
[M]- 195.16285858 133.2
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

patents stripe