CID 13690

Azacyclotridecan-2-one

Structural Information

Molecular Formula

C₁₂H₂₃NO

SMILES

C1CCCCCC(=O)NCCCCC1

InChI

InChI=1S/C12H23NO/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-12/h1-11H2,(H,13,14)

InChIKey

JHWNWJKBPDFINM-UHFFFAOYSA-N

Compound name

azacyclotridecan-2-one

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 11
References: 101605
Patents: 197.17796 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	198.185236	147.5
[M+Na]+	220.167178	148.8
[M-H]-	196.170684	144.6
[M+NH4]+	215.211783	161.1
[M+K]+	236.141118	147.4
[M+H-H2O]+	180.175220	143.7
[M+HCOO]-	242.176161	161.1
[M+CH3COO]-	256.191811	173.9
[M+Na-2H]-	218.152626	148.8
[M]+	197.17741142	133.9
[M]-	197.17850858	133.9

Literature stripe

literature stripe

Patent stripe

patents stripe