CID 75218

2231-66-5

Structural Information

Molecular Formula
C9H12O4
SMILES
CC(=C1C(=O)OC(OC1=O)(C)C)C
InChI
InChI=1S/C9H12O4/c1-5(2)6-7(10)12-9(3,4)13-8(6)11/h1-4H3
InChIKey
XPGWFAZUEHWZIR-UHFFFAOYSA-N
Compound name
2,2-dimethyl-5-propan-2-ylidene-1,3-dioxane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

138
Patents

184.07356 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.080836 133.4
[M+Na]+ 207.062778 142.3
[M-H]- 183.066284 139.0
[M+NH4]+ 202.107383 153.2
[M+K]+ 223.036718 144.0
[M+H-H2O]+ 167.070820 129.7
[M+HCOO]- 229.071761 152.4
[M+CH3COO]- 243.087411 181.7
[M+Na-2H]- 205.048226 139.3
[M]+ 184.07301142 135.0
[M]- 184.07410858 135.0
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