CID 22413751

2-ethyloxan-4-one

Structural Information

Molecular Formula
C7H12O2
SMILES
CCC1CC(=O)CCO1
InChI
InChI=1S/C7H12O2/c1-2-7-5-6(8)3-4-9-7/h7H,2-5H2,1H3
InChIKey
XAFWJZRYRSYZKK-UHFFFAOYSA-N
Compound name
2-ethyloxan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

128.08372 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.09100 125.3
[M+Na]+ 151.07294 136.9
[M+NH4]+ 146.11754 134.3
[M+K]+ 167.04688 131.3
[M-H]- 127.07644 128.5
[M+Na-2H]- 149.05839 130.3
[M]+ 128.08317 127.7
[M]- 128.08427 127.7
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