CID 83684487

4-(2-hydroxypropan-2-yl)oxane-4-carboxylic acid

Structural Information

Molecular Formula
C9H16O4
SMILES
CC(C)(C1(CCOCC1)C(=O)O)O
InChI
InChI=1S/C9H16O4/c1-8(2,12)9(7(10)11)3-5-13-6-4-9/h12H,3-6H2,1-2H3,(H,10,11)
InChIKey
PBPSZSGMUKFMIZ-UHFFFAOYSA-N
Compound name
4-(2-hydroxypropan-2-yl)oxane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

188.10486 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.11214 140.5
[M+Na]+ 211.09408 145.3
[M-H]- 187.09758 141.4
[M+NH4]+ 206.13868 159.1
[M+K]+ 227.06802 145.9
[M+H-H2O]+ 171.10212 136.7
[M+HCOO]- 233.10306 155.3
[M+CH3COO]- 247.11871 175.3
[M+Na-2H]- 209.07953 146.9
[M]+ 188.10431 137.4
[M]- 188.10541 137.4
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.