CID 18303

Beta-butyrolactone

Structural Information

Molecular Formula
C4H6O2
SMILES
CC1CC(=O)O1
InChI
InChI=1S/C4H6O2/c1-3-2-4(5)6-3/h3H,2H2,1H3
InChIKey
GSCLMSFRWBPUSK-UHFFFAOYSA-N
Compound name
4-methyloxetan-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

47
References

15554
Patents

86.03678 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 87.044056 110.7
[M+Na]+ 109.02600 118.1
[M+NH4]+ 104.07060 115.6
[M+K]+ 124.99994 115.6
[M-H]- 85.029504 110.4
[M+Na-2H]- 107.01145 113.6
[M]+ 86.036231 110.4
[M]- 86.037329 110.4
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