CID 10953

Delta-valerolactone

Structural Information

Molecular Formula
C5H8O2
SMILES
C1CCOC(=O)C1
InChI
InChI=1S/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2
InChIKey
OZJPLYNZGCXSJM-UHFFFAOYSA-N
Compound name
oxan-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

80
References

74884
Patents

100.05243 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 101.05971 117.0
[M+Na]+ 123.04165 128.6
[M+NH4]+ 118.08625 126.3
[M+K]+ 139.01559 123.3
[M-H]- 99.045154 120.2
[M+Na-2H]- 121.02710 122.7
[M]+ 100.05188 119.4
[M]- 100.05298 119.4
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