CID 11184330

3-methylcyclopentadecane-1,5-dione

Structural Information

Molecular Formula
C16H28O2
SMILES
CC1CC(=O)CCCCCCCCCCC(=O)C1
InChI
InChI=1S/C16H28O2/c1-14-12-15(17)10-8-6-4-2-3-5-7-9-11-16(18)13-14/h14H,2-13H2,1H3
InChIKey
FRTDAFYYAIXLRJ-UHFFFAOYSA-N
Compound name
3-methylcyclopentadecane-1,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

148
Patents

252.20892 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.21620 160.6
[M+Na]+ 275.19814 162.5
[M-H]- 251.20164 161.3
[M+NH4]+ 270.24274 174.4
[M+K]+ 291.17208 161.0
[M+H-H2O]+ 235.20618 157.8
[M+HCOO]- 297.20712 175.3
[M+CH3COO]- 311.22277 187.2
[M+Na-2H]- 273.18359 158.9
[M]+ 252.20837 149.0
[M]- 252.20947 149.0
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