CID 3019877

2,8,12-trimethyltridecan-4-one

Structural Information

Molecular Formula
C16H32O
SMILES
CC(C)CCCC(C)CCCC(=O)CC(C)C
InChI
InChI=1S/C16H32O/c1-13(2)8-6-9-15(5)10-7-11-16(17)12-14(3)4/h13-15H,6-12H2,1-5H3
InChIKey
RRMNNKKAJPGDCK-UHFFFAOYSA-N
Compound name
2,8,12-trimethyltridecan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

240.24532 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.252596 167.4
[M+Na]+ 263.234538 170.0
[M-H]- 239.238044 166.2
[M+NH4]+ 258.279143 185.1
[M+K]+ 279.208478 168.8
[M+H-H2O]+ 223.242580 161.6
[M+HCOO]- 285.243521 184.4
[M+CH3COO]- 299.259171 201.8
[M+Na-2H]- 261.219986 164.1
[M]+ 240.24477142 170.6
[M]- 240.24586858 170.6
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