CID 112642

3-heptanone, 4-methyl-6-oxiranyl-

Structural Information

Molecular Formula
C10H18O2
SMILES
CCC(=O)C(C)CC(C)C1CO1
InChI
InChI=1S/C10H18O2/c1-4-9(11)7(2)5-8(3)10-6-12-10/h7-8,10H,4-6H2,1-3H3
InChIKey
LQHJAQYQAYERCP-UHFFFAOYSA-N
Compound name
4-methyl-6-(oxiran-2-yl)heptan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

170.13068 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.13796 139.3
[M+Na]+ 193.11990 146.6
[M-H]- 169.12340 144.4
[M+NH4]+ 188.16450 153.7
[M+K]+ 209.09384 146.6
[M+H-H2O]+ 153.12794 133.1
[M+HCOO]- 215.12888 159.0
[M+CH3COO]- 229.14453 186.4
[M+Na-2H]- 191.10535 142.5
[M]+ 170.13013 144.2
[M]- 170.13123 144.2
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.