CID 121599

Tetrahydro-4h-pyran-4-one

Structural Information

Molecular Formula
C5H8O2
SMILES
C1COCCC1=O
InChI
InChI=1S/C5H8O2/c6-5-1-3-7-4-2-5/h1-4H2
InChIKey
JMJRYTGVHCAYCT-UHFFFAOYSA-N
Compound name
oxan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

13678
Patents

100.05243 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 101.05971 115.7
[M+Na]+ 123.04165 122.0
[M-H]- 99.045154 119.6
[M+NH4]+ 118.08625 137.4
[M+K]+ 139.01559 123.3
[M+H-H2O]+ 83.049690 110.9
[M+HCOO]- 145.05063 137.0
[M+CH3COO]- 159.06628 163.4
[M+Na-2H]- 121.02710 124.3
[M]+ 100.05188 112.7
[M]- 100.05298 112.7
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

No patent data available for this compound.