CID 120099

1-cyclododecylethanone

Structural Information

Molecular Formula
C14H26O
SMILES
CC(=O)C1CCCCCCCCCCC1
InChI
InChI=1S/C14H26O/c1-13(15)14-11-9-7-5-3-2-4-6-8-10-12-14/h14H,2-12H2,1H3
InChIKey
FTPUBZGARRXJIM-UHFFFAOYSA-N
Compound name
1-cyclododecylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

210.19836 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.205636 151.5
[M+Na]+ 233.187578 152.5
[M-H]- 209.191084 151.1
[M+NH4]+ 228.232183 166.9
[M+K]+ 249.161518 151.9
[M+H-H2O]+ 193.195620 148.5
[M+HCOO]- 255.196561 166.8
[M+CH3COO]- 269.212211 181.8
[M+Na-2H]- 231.173026 151.3
[M]+ 210.19781142 140.7
[M]- 210.19890858 140.7
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