CID 137838044

2089277-53-0

Structural Information

Molecular Formula
C12H20O5
SMILES
CC(C)(C)OC(=O)CCC1CC(CO1)C(=O)O
InChI
InChI=1S/C12H20O5/c1-12(2,3)17-10(13)5-4-9-6-8(7-16-9)11(14)15/h8-9H,4-7H2,1-3H3,(H,14,15)
InChIKey
LIIMUSRCFSVPAE-UHFFFAOYSA-N
Compound name
5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]oxolane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.13107 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.13835 156.0
[M+Na]+ 267.12029 160.8
[M-H]- 243.12379 158.2
[M+NH4]+ 262.16489 173.1
[M+K]+ 283.09423 161.6
[M+H-H2O]+ 227.12833 151.4
[M+HCOO]- 289.12927 172.9
[M+CH3COO]- 303.14492 189.0
[M+Na-2H]- 265.10574 157.2
[M]+ 244.13052 157.9
[M]- 244.13162 157.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.