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

50
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 124.5
[M+Na]+ 151.07294 130.9
[M-H]- 127.07644 128.5
[M+NH4]+ 146.11754 145.4
[M+K]+ 167.04688 131.7
[M+H-H2O]+ 111.08098 119.5
[M+HCOO]- 173.08192 145.2
[M+CH3COO]- 187.09757 170.6
[M+Na-2H]- 149.05839 131.3
[M]+ 128.08317 122.6
[M]- 128.08427 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