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

12618
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

literature stripe

Patent stripe

patents stripe