CID 95495

6,10-dimethylundecan-2-one

Structural Information

Molecular Formula
C13H26O
SMILES
CC(C)CCCC(C)CCCC(=O)C
InChI
InChI=1S/C13H26O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h11-12H,5-10H2,1-4H3
InChIKey
RBGLEUBCAJNCTR-UHFFFAOYSA-N
Compound name
6,10-dimethylundecan-2-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

540
Patents

198.19836 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.205636 153.5
[M+Na]+ 221.187578 157.5
[M-H]- 197.191084 152.8
[M+NH4]+ 216.232183 172.9
[M+K]+ 237.161518 156.7
[M+H-H2O]+ 181.195620 148.2
[M+HCOO]- 243.196561 172.4
[M+CH3COO]- 257.212211 192.0
[M+Na-2H]- 219.173026 153.1
[M]+ 198.19781142 156.2
[M]- 198.19890858 156.2
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