CID 53760502

1-(oxan-3-yl)ethan-1-one

Structural Information

Molecular Formula
C7H12O2
SMILES
CC(=O)C1CCCOC1
InChI
InChI=1S/C7H12O2/c1-6(8)7-3-2-4-9-5-7/h7H,2-5H2,1H3
InChIKey
OYUIDNXVSDOHKE-UHFFFAOYSA-N
Compound name
1-(oxan-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

128.08372 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.090996 125.5
[M+Na]+ 151.072938 130.7
[M-H]- 127.076444 129.1
[M+NH4]+ 146.117543 146.0
[M+K]+ 167.046878 131.9
[M+H-H2O]+ 111.080980 120.3
[M+HCOO]- 173.081921 145.2
[M+CH3COO]- 187.097571 170.3
[M+Na-2H]- 149.058386 131.7
[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