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]+ 245.138346 156.0
[M+Na]+ 267.120288 160.8
[M-H]- 243.123794 158.2
[M+NH4]+ 262.164893 173.1
[M+K]+ 283.094228 161.6
[M+H-H2O]+ 227.128330 151.4
[M+HCOO]- 289.129271 172.9
[M+CH3COO]- 303.144921 189.0
[M+Na-2H]- 265.105736 157.2
[M]+ 244.13052142 157.9
[M]- 244.13161858 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.