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

43
Patents

128.08372 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.090996 124.5
[M+Na]+ 151.072938 130.9
[M-H]- 127.076444 128.5
[M+NH4]+ 146.117543 145.4
[M+K]+ 167.046878 131.7
[M+H-H2O]+ 111.080980 119.5
[M+HCOO]- 173.081921 145.2
[M+CH3COO]- 187.097571 170.6
[M+Na-2H]- 149.058386 131.3
[M]+ 128.08317142 122.6
[M]- 128.08426858 122.6
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