CID 131516

3-methyl-3-propan-2-yloxolan-2-one

Structural Information

Molecular Formula
C8H14O2
SMILES
CC(C)C1(CCOC1=O)C
InChI
InChI=1S/C8H14O2/c1-6(2)8(3)4-5-10-7(8)9/h6H,4-5H2,1-3H3
InChIKey
NUQBWYMPMSPNQT-UHFFFAOYSA-N
Compound name
3-methyl-3-propan-2-yloxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

9
Patents

142.09938 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.10666 128.5
[M+Na]+ 165.08860 136.1
[M-H]- 141.09210 132.8
[M+NH4]+ 160.13320 152.6
[M+K]+ 181.06254 137.0
[M+H-H2O]+ 125.09664 124.9
[M+HCOO]- 187.09758 149.9
[M+CH3COO]- 201.11323 173.8
[M+Na-2H]- 163.07405 133.5
[M]+ 142.09883 128.6
[M]- 142.09993 128.6
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