CID 3017257

3-methylcyclotridecan-1-one

Structural Information

Molecular Formula
C14H26O
SMILES
CC1CCCCCCCCCCC(=O)C1
InChI
InChI=1S/C14H26O/c1-13-10-8-6-4-2-3-5-7-9-11-14(15)12-13/h13H,2-12H2,1H3
InChIKey
CVMWCRDXSQGRSJ-UHFFFAOYSA-N
Compound name
3-methylcyclotridecan-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

44
Patents

210.19836 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.205636 150.6
[M+Na]+ 233.187578 152.6
[M-H]- 209.191084 150.8
[M+NH4]+ 228.232183 166.2
[M+K]+ 249.161518 151.6
[M+H-H2O]+ 193.195620 147.8
[M+HCOO]- 255.196561 166.4
[M+CH3COO]- 269.212211 181.0
[M+Na-2H]- 231.173026 150.8
[M]+ 210.19781142 139.5
[M]- 210.19890858 139.5
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