CID 3023717

94135-50-9

Structural Information

Molecular Formula
C13H24O2
SMILES
CC(C)CCCC(C)C1CCCOC1=O
InChI
InChI=1S/C13H24O2/c1-10(2)6-4-7-11(3)12-8-5-9-15-13(12)14/h10-12H,4-9H2,1-3H3
InChIKey
PBJIRSQPYIGFLC-UHFFFAOYSA-N
Compound name
3-(6-methylheptan-2-yl)oxan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.17763 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.184906 153.2
[M+Na]+ 235.166848 156.6
[M-H]- 211.170354 156.1
[M+NH4]+ 230.211453 170.5
[M+K]+ 251.140788 156.6
[M+H-H2O]+ 195.174890 147.2
[M+HCOO]- 257.175831 169.8
[M+CH3COO]- 271.191481 190.5
[M+Na-2H]- 233.152296 154.1
[M]+ 212.17708142 152.1
[M]- 212.17817858 152.1
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

No patent data available for this compound.