CID 16059

Pivalolactone

Structural Information

Molecular Formula
C5H8O2
SMILES
CC1(COC1=O)C
InChI
InChI=1S/C5H8O2/c1-5(2)3-7-4(5)6/h3H2,1-2H3
InChIKey
ULKFLOVGORAZDI-UHFFFAOYSA-N
Compound name
3,3-dimethyloxetan-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

8824
Patents

100.05243 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 101.05971 111.2
[M+Na]+ 123.04165 119.3
[M-H]- 99.045154 116.5
[M+NH4]+ 118.08625 129.1
[M+K]+ 139.01559 123.7
[M+H-H2O]+ 83.049690 103.7
[M+HCOO]- 145.05063 133.6
[M+CH3COO]- 159.06628 169.6
[M+Na-2H]- 121.02710 120.7
[M]+ 100.05188 121.5
[M]- 100.05298 121.5
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