CID 20587930

4-methyloxolan-3-one

Structural Information

Molecular Formula
C5H8O2
SMILES
CC1COCC1=O
InChI
InChI=1S/C5H8O2/c1-4-2-7-3-5(4)6/h4H,2-3H2,1H3
InChIKey
GGMAHWLGPQOVSJ-UHFFFAOYSA-N
Compound name
4-methyloxolan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

100.05243 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 101.05971 115.6
[M+Na]+ 123.04165 123.8
[M-H]- 99.045154 120.0
[M+NH4]+ 118.08625 139.5
[M+K]+ 139.01559 125.0
[M+H-H2O]+ 83.049690 111.5
[M+HCOO]- 145.05063 139.0
[M+CH3COO]- 159.06628 164.2
[M+Na-2H]- 121.02710 122.2
[M]+ 100.05188 115.1
[M]- 100.05298 115.1
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