CID 14638420

130473-38-0

Structural Information

Molecular Formula
C9H12O4
SMILES
CC(=O)CC1=CC(=O)OC(O1)(C)C
InChI
InChI=1S/C9H12O4/c1-6(10)4-7-5-8(11)13-9(2,3)12-7/h5H,4H2,1-3H3
InChIKey
CDQMLNRLRZIRNW-UHFFFAOYSA-N
Compound name
2,2-dimethyl-6-(2-oxopropyl)-1,3-dioxin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

82
Patents

184.07356 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.08084 134.5
[M+Na]+ 207.06278 143.0
[M-H]- 183.06628 140.0
[M+NH4]+ 202.10738 154.1
[M+K]+ 223.03672 145.2
[M+H-H2O]+ 167.07082 130.2
[M+HCOO]- 229.07176 154.7
[M+CH3COO]- 243.08741 181.4
[M+Na-2H]- 205.04823 141.8
[M]+ 184.07301 137.8
[M]- 184.07411 137.8
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